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/B-0061bd52/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B-0061bd52/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/B-0061bd52/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B-0061bd52/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/B-0061bd52/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B-0061bd52/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/B-0061bd52/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B-0061bd52/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/B-0061bd52/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B-0061bd52/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/B-0061bd52/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B-0061bd52/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/B-0061bd52/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B-0061bd52/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/B-0061bd52/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B-0061bd52/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/B-0061bd52/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B-0061bd52/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/B-0061bd52/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B-0061bd52/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -335.994185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.994185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.994185 (E_RNA) where: Base-Base interactions energy: -174.082 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.004 local terms energy: -161.907378 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -20.219 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -324.480398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.480398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.480398 (E_RNA) where: Base-Base interactions energy: -171.382 where: short stacking energy: -134.732 Base-Backbone interact. energy: -0.440 local terms energy: -152.658317 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -16.788 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -250.902695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.902695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.902695 (E_RNA) where: Base-Base interactions energy: -107.664 where: short stacking energy: -103.258 Base-Backbone interact. energy: 1.151 local terms energy: -144.389147 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -256.826632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.826632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.826632 (E_RNA) where: Base-Base interactions energy: -115.433 where: short stacking energy: -113.986 Base-Backbone interact. energy: -0.091 local terms energy: -141.302357 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -27.597 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -243.068079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.068079 (E_RNA) where: Base-Base interactions energy: -108.672 where: short stacking energy: -104.190 Base-Backbone interact. energy: -0.102 local terms energy: -134.293917 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -264.616579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.616579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.616579 (E_RNA) where: Base-Base interactions energy: -129.152 where: short stacking energy: -108.616 Base-Backbone interact. energy: -0.531 local terms energy: -134.933806 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -204.412734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.412734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.412734 (E_RNA) where: Base-Base interactions energy: -95.061 where: short stacking energy: -84.475 Base-Backbone interact. energy: -0.311 local terms energy: -109.040974 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -197.823044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.823044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.823044 (E_RNA) where: Base-Base interactions energy: -7.642 where: short stacking energy: -7.642 Base-Backbone interact. energy: -0.000 local terms energy: -190.181047 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -225.274510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.274510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.274510 (E_RNA) where: Base-Base interactions energy: -133.192 where: short stacking energy: -61.337 Base-Backbone interact. energy: -2.408 local terms energy: -89.674140 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -0.077 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -197.860043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.860043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.860043 (E_RNA) where: Base-Base interactions energy: -7.642 where: short stacking energy: -7.642 Base-Backbone interact. energy: -0.000 local terms energy: -190.218289 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -354.228198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.228198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.228198 (E_RNA) where: Base-Base interactions energy: -196.024 where: short stacking energy: -149.993 Base-Backbone interact. energy: 1.594 local terms energy: -159.797901 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -334.859962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.859962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.859962 (E_RNA) where: Base-Base interactions energy: -178.140 where: short stacking energy: -139.432 Base-Backbone interact. energy: -0.221 local terms energy: -156.499314 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -268.627328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.627328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.627328 (E_RNA) where: Base-Base interactions energy: -138.748 where: short stacking energy: -96.465 Base-Backbone interact. energy: 0.153 local terms energy: -130.032814 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -350.511501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.511501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.511501 (E_RNA) where: Base-Base interactions energy: -220.609 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.410 local terms energy: -129.492598 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -288.975377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.975377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.975377 (E_RNA) where: Base-Base interactions energy: -145.088 where: short stacking energy: -111.005 Base-Backbone interact. energy: -0.942 local terms energy: -142.945551 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -283.211127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.211127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.211127 (E_RNA) where: Base-Base interactions energy: -157.805 where: short stacking energy: -93.762 Base-Backbone interact. energy: -0.838 local terms energy: -124.568173 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -202.207873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.207873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.207873 (E_RNA) where: Base-Base interactions energy: -94.517 where: short stacking energy: -55.412 Base-Backbone interact. energy: -0.278 local terms energy: -107.412709 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -229.652360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.652360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.652360 (E_RNA) where: Base-Base interactions energy: -117.866 where: short stacking energy: -67.767 Base-Backbone interact. energy: -1.023 local terms energy: -110.763640 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -186.446851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.446851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.446851 (E_RNA) where: Base-Base interactions energy: -81.214 where: short stacking energy: -75.204 Base-Backbone interact. energy: -0.340 local terms energy: -104.893345 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -184.540709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.540709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.540709 (E_RNA) where: Base-Base interactions energy: -75.952 where: short stacking energy: -67.908 Base-Backbone interact. energy: 0.579 local terms energy: -109.167516 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -10.137 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -379.000515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.000515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.000515 (E_RNA) where: Base-Base interactions energy: -227.005 where: short stacking energy: -146.585 Base-Backbone interact. energy: -1.177 local terms energy: -150.818155 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -401.593693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.593693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.593693 (E_RNA) where: Base-Base interactions energy: -262.764 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.236 local terms energy: -138.593548 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -415.265709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.265709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.265709 (E_RNA) where: Base-Base interactions energy: -274.458 where: short stacking energy: -124.355 Base-Backbone interact. energy: -1.197 local terms energy: -139.610370 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -348.102306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.102306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.102306 (E_RNA) where: Base-Base interactions energy: -200.321 where: short stacking energy: -122.139 Base-Backbone interact. energy: -1.068 local terms energy: -146.713565 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -365.595018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.595018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.595018 (E_RNA) where: Base-Base interactions energy: -220.061 where: short stacking energy: -124.542 Base-Backbone interact. energy: -1.479 local terms energy: -144.054596 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -305.275835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.275835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.275835 (E_RNA) where: Base-Base interactions energy: -174.002 where: short stacking energy: -89.038 Base-Backbone interact. energy: -2.258 local terms energy: -129.015574 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -220.773936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.773936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.773936 (E_RNA) where: Base-Base interactions energy: -117.934 where: short stacking energy: -54.053 Base-Backbone interact. energy: 1.001 local terms energy: -103.840488 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: 3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -174.178211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.178211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.178211 (E_RNA) where: Base-Base interactions energy: -66.586 where: short stacking energy: -61.665 Base-Backbone interact. energy: 0.254 local terms energy: -107.846268 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: 0.324 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: 4 Temperature: 1.300000 Total energy: -169.250081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.250081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.250081 (E_RNA) where: Base-Base interactions energy: -79.373 where: short stacking energy: -61.354 Base-Backbone interact. energy: -0.312 local terms energy: -89.565018 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -1.109 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -191.973548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.973548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.973548 (E_RNA) where: Base-Base interactions energy: -80.789 where: short stacking energy: -80.789 Base-Backbone interact. energy: -0.104 local terms energy: -111.080040 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -404.793437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.793437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.793437 (E_RNA) where: Base-Base interactions energy: -250.477 where: short stacking energy: -141.375 Base-Backbone interact. energy: -1.353 local terms energy: -152.963088 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -33.327 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -433.040700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.040700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.040700 (E_RNA) where: Base-Base interactions energy: -283.468 where: short stacking energy: -147.317 Base-Backbone interact. energy: -1.403 local terms energy: -148.169341 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -437.475817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.475817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.475817 (E_RNA) where: Base-Base interactions energy: -297.150 where: short stacking energy: -141.034 Base-Backbone interact. energy: -1.056 local terms energy: -139.269302 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -32.868 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -383.721805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.721805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.721805 (E_RNA) where: Base-Base interactions energy: -256.986 where: short stacking energy: -91.477 Base-Backbone interact. energy: -1.871 local terms energy: -124.863927 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -304.029024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.029024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.029024 (E_RNA) where: Base-Base interactions energy: -170.853 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.392 local terms energy: -132.784681 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -20.967 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: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -308.847159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.847159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.847159 (E_RNA) where: Base-Base interactions energy: -176.629 where: short stacking energy: -100.663 Base-Backbone interact. energy: -1.062 local terms energy: -131.156460 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -272.799171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.799171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.799171 (E_RNA) where: Base-Base interactions energy: -164.936 where: short stacking energy: -96.790 Base-Backbone interact. energy: -0.698 local terms energy: -107.165624 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -176.117380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.117380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.117380 (E_RNA) where: Base-Base interactions energy: -87.705 where: short stacking energy: -48.892 Base-Backbone interact. energy: -1.035 local terms energy: -87.377683 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -0.084 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -242.722713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.722713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.722713 (E_RNA) where: Base-Base interactions energy: -143.007 where: short stacking energy: -68.501 Base-Backbone interact. energy: -1.289 local terms energy: -98.426849 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -158.832254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.832254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.832254 (E_RNA) where: Base-Base interactions energy: -62.977 where: short stacking energy: -52.145 Base-Backbone interact. energy: 0.020 local terms energy: -95.875294 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: 2.118 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -467.843000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.843000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.843000 (E_RNA) where: Base-Base interactions energy: -313.512 where: short stacking energy: -140.904 Base-Backbone interact. energy: -0.383 local terms energy: -153.947840 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -34.578 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -427.640251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.640251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.640251 (E_RNA) where: Base-Base interactions energy: -277.342 where: short stacking energy: -130.083 Base-Backbone interact. energy: -3.066 local terms energy: -147.231798 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -458.091389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.091389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.091389 (E_RNA) where: Base-Base interactions energy: -313.563 where: short stacking energy: -147.563 Base-Backbone interact. energy: -0.174 local terms energy: -144.354704 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -41.277 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: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -403.823150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.823150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.823150 (E_RNA) where: Base-Base interactions energy: -247.984 where: short stacking energy: -125.742 Base-Backbone interact. energy: -0.828 local terms energy: -155.010856 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -298.522582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.522582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.522582 (E_RNA) where: Base-Base interactions energy: -164.526 where: short stacking energy: -108.105 Base-Backbone interact. energy: 0.558 local terms energy: -134.554657 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -290.285547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.285547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.285547 (E_RNA) where: Base-Base interactions energy: -161.667 where: short stacking energy: -102.902 Base-Backbone interact. energy: 0.018 local terms energy: -128.636456 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -294.754633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.754633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.754633 (E_RNA) where: Base-Base interactions energy: -165.802 where: short stacking energy: -92.755 Base-Backbone interact. energy: 0.171 local terms energy: -129.123788 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -203.022677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.022677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.022677 (E_RNA) where: Base-Base interactions energy: -101.667 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.566 local terms energy: -100.789350 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -8.974 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: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -280.929957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.929957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.929957 (E_RNA) where: Base-Base interactions energy: -170.653 where: short stacking energy: -70.194 Base-Backbone interact. energy: -0.947 local terms energy: -109.329935 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -8.355 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: 6 Temperature: 1.350000 Total energy: -156.943790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.943790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.943790 (E_RNA) where: Base-Base interactions energy: -66.807 where: short stacking energy: -49.959 Base-Backbone interact. energy: -0.687 local terms energy: -89.449301 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: 4.639 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -514.792773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.792773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.792773 (E_RNA) where: Base-Base interactions energy: -358.368 where: short stacking energy: -137.851 Base-Backbone interact. energy: -1.395 local terms energy: -155.029317 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -461.826103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.826103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826103 (E_RNA) where: Base-Base interactions energy: -313.855 where: short stacking energy: -129.327 Base-Backbone interact. energy: -0.714 local terms energy: -147.257090 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -22.224 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -425.640339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.640339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.640339 (E_RNA) where: Base-Base interactions energy: -288.969 where: short stacking energy: -130.675 Base-Backbone interact. energy: 0.690 local terms energy: -137.361681 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -22.808 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: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -425.013815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.013815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.013815 (E_RNA) where: Base-Base interactions energy: -287.397 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.766 local terms energy: -136.850121 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -341.250443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.250443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.250443 (E_RNA) where: Base-Base interactions energy: -209.745 where: short stacking energy: -111.925 Base-Backbone interact. energy: 1.827 local terms energy: -133.332190 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -304.148311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.148311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.148311 (E_RNA) where: Base-Base interactions energy: -182.150 where: short stacking energy: -90.569 Base-Backbone interact. energy: -0.669 local terms energy: -121.329517 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -303.786459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.786459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.786459 (E_RNA) where: Base-Base interactions energy: -192.399 where: short stacking energy: -95.979 Base-Backbone interact. energy: 0.461 local terms energy: -111.848441 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -338.661271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.661271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.661271 (E_RNA) where: Base-Base interactions energy: -223.698 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.569 local terms energy: -114.394129 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -168.250359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.250359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.250359 (E_RNA) where: Base-Base interactions energy: -73.071 where: short stacking energy: -60.322 Base-Backbone interact. energy: -0.407 local terms energy: -94.772109 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -167.820008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.820008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.820008 (E_RNA) where: Base-Base interactions energy: -59.286 where: short stacking energy: -58.999 Base-Backbone interact. energy: -0.495 local terms energy: -108.038462 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -5.663 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: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -505.023833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.023833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.023833 (E_RNA) where: Base-Base interactions energy: -340.488 where: short stacking energy: -152.629 Base-Backbone interact. energy: 0.004 local terms energy: -164.539548 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -42.666 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -491.482337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.482337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.482337 (E_RNA) where: Base-Base interactions energy: -338.237 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.920 local terms energy: -152.325022 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -476.940471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.940471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.940471 (E_RNA) where: Base-Base interactions energy: -310.360 where: short stacking energy: -155.013 Base-Backbone interact. energy: 0.392 local terms energy: -166.972410 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.724835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.724835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.724835 (E_RNA) where: Base-Base interactions energy: -261.191 where: short stacking energy: -96.398 Base-Backbone interact. energy: -2.082 local terms energy: -131.452264 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -22.011 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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -328.151273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.151273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.151273 (E_RNA) where: Base-Base interactions energy: -194.476 where: short stacking energy: -122.652 Base-Backbone interact. energy: -1.573 local terms energy: -132.101748 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -337.515375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.515375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.515375 (E_RNA) where: Base-Base interactions energy: -213.332 where: short stacking energy: -110.882 Base-Backbone interact. energy: 6.580 local terms energy: -130.764140 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -13.344 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: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -311.007797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.007797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.007797 (E_RNA) where: Base-Base interactions energy: -200.255 where: short stacking energy: -108.863 Base-Backbone interact. energy: -0.004 local terms energy: -110.749134 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -15.403 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -293.497499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.497499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.497499 (E_RNA) where: Base-Base interactions energy: -190.172 where: short stacking energy: -82.700 Base-Backbone interact. energy: -0.623 local terms energy: -102.702579 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -3.162 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: 8 Temperature: 1.300000 Total energy: -193.469994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.469994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.469994 (E_RNA) where: Base-Base interactions energy: -95.292 where: short stacking energy: -52.413 Base-Backbone interact. energy: -1.146 local terms energy: -97.032484 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -175.401422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.401422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.401422 (E_RNA) where: Base-Base interactions energy: -67.012 where: short stacking energy: -51.105 Base-Backbone interact. energy: -1.665 local terms energy: -106.724916 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -513.581204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.581204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.581204 (E_RNA) where: Base-Base interactions energy: -357.125 where: short stacking energy: -158.295 Base-Backbone interact. energy: -1.349 local terms energy: -155.106947 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -504.217870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.217870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.217870 (E_RNA) where: Base-Base interactions energy: -352.495 where: short stacking energy: -154.126 Base-Backbone interact. energy: 0.931 local terms energy: -152.654024 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -458.768178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.768178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.768178 (E_RNA) where: Base-Base interactions energy: -313.754 where: short stacking energy: -134.259 Base-Backbone interact. energy: 0.004 local terms energy: -145.018760 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -414.649094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.649094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.649094 (E_RNA) where: Base-Base interactions energy: -277.691 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.470 local terms energy: -136.488010 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -332.297865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.297865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.297865 (E_RNA) where: Base-Base interactions energy: -194.277 where: short stacking energy: -127.159 Base-Backbone interact. energy: -0.271 local terms energy: -137.750163 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -29.802 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: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -376.997097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.997097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.997097 (E_RNA) where: Base-Base interactions energy: -234.125 where: short stacking energy: -120.945 Base-Backbone interact. energy: -0.834 local terms energy: -142.038452 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -340.390508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.390508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.390508 (E_RNA) where: Base-Base interactions energy: -212.032 where: short stacking energy: -112.490 Base-Backbone interact. energy: 0.600 local terms energy: -128.958768 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -338.468800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.468800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.468800 (E_RNA) where: Base-Base interactions energy: -212.031 where: short stacking energy: -90.234 Base-Backbone interact. energy: -0.901 local terms energy: -125.536667 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -242.367506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.367506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.367506 (E_RNA) where: Base-Base interactions energy: -144.984 where: short stacking energy: -95.158 Base-Backbone interact. energy: 1.372 local terms energy: -98.755016 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -163.444753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.444753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.444753 (E_RNA) where: Base-Base interactions energy: -62.200 where: short stacking energy: -53.272 Base-Backbone interact. energy: -1.416 local terms energy: -99.829299 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: 1.036 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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -531.634971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.634971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.634971 (E_RNA) where: Base-Base interactions energy: -364.022 where: short stacking energy: -154.579 Base-Backbone interact. energy: 0.983 local terms energy: -168.596611 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -484.655099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.655099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.655099 (E_RNA) where: Base-Base interactions energy: -332.688 where: short stacking energy: -144.236 Base-Backbone interact. energy: -2.146 local terms energy: -149.821333 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -463.843418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.843418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.843418 (E_RNA) where: Base-Base interactions energy: -314.997 where: short stacking energy: -139.817 Base-Backbone interact. energy: 2.157 local terms energy: -151.002655 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -34.010 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -422.791710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.791710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.791710 (E_RNA) where: Base-Base interactions energy: -284.208 where: short stacking energy: -124.822 Base-Backbone interact. energy: -0.591 local terms energy: -137.992470 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -424.987252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.987252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.987252 (E_RNA) where: Base-Base interactions energy: -274.998 where: short stacking energy: -145.129 Base-Backbone interact. energy: -1.591 local terms energy: -148.398131 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -358.702230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.702230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.702230 (E_RNA) where: Base-Base interactions energy: -226.225 where: short stacking energy: -115.136 Base-Backbone interact. energy: 0.772 local terms energy: -133.249116 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -29.307 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -363.381733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.381733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.381733 (E_RNA) where: Base-Base interactions energy: -227.663 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.480 local terms energy: -135.238843 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -30.440 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: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -348.134133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.134133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.134133 (E_RNA) where: Base-Base interactions energy: -236.176 where: short stacking energy: -108.651 Base-Backbone interact. energy: -1.385 local terms energy: -110.573120 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -231.088168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.088168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.088168 (E_RNA) where: Base-Base interactions energy: -118.587 where: short stacking energy: -78.935 Base-Backbone interact. energy: -0.359 local terms energy: -112.141555 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -5.133 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -185.800900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.800900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.800900 (E_RNA) where: Base-Base interactions energy: -98.456 where: short stacking energy: -36.424 Base-Backbone interact. energy: -0.288 local terms energy: -87.057607 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: 5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -542.077198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.077198 (E_RNA) where: Base-Base interactions energy: -380.748 where: short stacking energy: -156.277 Base-Backbone interact. energy: -1.207 local terms energy: -160.121802 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -491.008312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.008312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.008312 (E_RNA) where: Base-Base interactions energy: -331.998 where: short stacking energy: -146.602 Base-Backbone interact. energy: -1.112 local terms energy: -157.898841 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -479.353075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.353075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.353075 (E_RNA) where: Base-Base interactions energy: -328.741 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.513 local terms energy: -150.098317 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -34.914 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: 11 Temperature: 1.050000 Total energy: -426.424354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.424354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.424354 (E_RNA) where: Base-Base interactions energy: -282.700 where: short stacking energy: -117.646 Base-Backbone interact. energy: -1.260 local terms energy: -142.464029 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -27.359 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -410.481007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.481007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.481007 (E_RNA) where: Base-Base interactions energy: -272.258 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.065 local terms energy: -138.157600 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -30.476 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: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -365.155145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.155145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.155145 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -125.420 Base-Backbone interact. energy: -1.109 local terms energy: -131.510057 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -409.043534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.043534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.043534 (E_RNA) where: Base-Base interactions energy: -274.213 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.048 local terms energy: -134.783245 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -365.826968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.826968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.826968 (E_RNA) where: Base-Base interactions energy: -243.494 where: short stacking energy: -104.615 Base-Backbone interact. energy: -0.481 local terms energy: -121.852563 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -22.866 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: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -220.279974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.279974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.279974 (E_RNA) where: Base-Base interactions energy: -124.222 where: short stacking energy: -74.574 Base-Backbone interact. energy: 1.798 local terms energy: -97.856263 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -6.271 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -231.038633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.038633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.038633 (E_RNA) where: Base-Base interactions energy: -125.911 where: short stacking energy: -64.847 Base-Backbone interact. energy: -0.396 local terms energy: -104.730900 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -505.739491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.739491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.739491 (E_RNA) where: Base-Base interactions energy: -340.010 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.010 local terms energy: -165.718918 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -521.063043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.063043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.063043 (E_RNA) where: Base-Base interactions energy: -353.253 where: short stacking energy: -141.733 Base-Backbone interact. energy: -0.605 local terms energy: -167.205312 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -495.073907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.073907 (E_RNA) where: Base-Base interactions energy: -340.769 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.870 local terms energy: -153.434544 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -21.613 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -442.201041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.201041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.201041 (E_RNA) where: Base-Base interactions energy: -289.525 where: short stacking energy: -125.447 Base-Backbone interact. energy: -0.849 local terms energy: -151.827543 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -451.524953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.524953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.524953 (E_RNA) where: Base-Base interactions energy: -302.476 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.377 local terms energy: -148.671900 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -385.993569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.993569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.993569 (E_RNA) where: Base-Base interactions energy: -268.576 where: short stacking energy: -121.889 Base-Backbone interact. energy: -0.428 local terms energy: -116.989948 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -399.652751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.652751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.652751 (E_RNA) where: Base-Base interactions energy: -261.465 where: short stacking energy: -131.772 Base-Backbone interact. energy: 0.538 local terms energy: -138.726096 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -350.159063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.159063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.159063 (E_RNA) where: Base-Base interactions energy: -231.711 where: short stacking energy: -111.030 Base-Backbone interact. energy: -0.273 local terms energy: -118.174569 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -191.213513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.213513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.213513 (E_RNA) where: Base-Base interactions energy: -82.418 where: short stacking energy: -65.836 Base-Backbone interact. energy: -0.444 local terms energy: -108.351807 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -4.386 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: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -216.320824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.320824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.320824 (E_RNA) where: Base-Base interactions energy: -116.419 where: short stacking energy: -75.440 Base-Backbone interact. energy: -0.054 local terms energy: -99.848354 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -500.951528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.951528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.951528 (E_RNA) where: Base-Base interactions energy: -341.854 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.354 local terms energy: -158.743277 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -517.101387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.101387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.101387 (E_RNA) where: Base-Base interactions energy: -352.633 where: short stacking energy: -160.410 Base-Backbone interact. energy: 0.344 local terms energy: -164.812664 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -40.211 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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -492.594243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.594243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.594243 (E_RNA) where: Base-Base interactions energy: -347.332 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.951 local terms energy: -144.311670 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -15.502 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: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -462.417992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.417992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.417992 (E_RNA) where: Base-Base interactions energy: -302.885 where: short stacking energy: -136.005 Base-Backbone interact. energy: -1.260 local terms energy: -158.272848 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -387.369186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.369186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.369186 (E_RNA) where: Base-Base interactions energy: -255.953 where: short stacking energy: -107.579 Base-Backbone interact. energy: -1.850 local terms energy: -129.566624 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -448.782140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.782140 (E_RNA) where: Base-Base interactions energy: -304.756 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.026 local terms energy: -143.999741 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -341.441809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.441809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.441809 (E_RNA) where: Base-Base interactions energy: -196.265 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.622 local terms energy: -144.554371 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -353.297316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.297316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.297316 (E_RNA) where: Base-Base interactions energy: -224.100 where: short stacking energy: -103.170 Base-Backbone interact. energy: -0.115 local terms energy: -129.083137 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -276.623910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.623910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.623910 (E_RNA) where: Base-Base interactions energy: -178.768 where: short stacking energy: -94.696 Base-Backbone interact. energy: 0.818 local terms energy: -98.674331 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -205.632597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.632597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.632597 (E_RNA) where: Base-Base interactions energy: -111.281 where: short stacking energy: -72.096 Base-Backbone interact. energy: 1.674 local terms energy: -96.026346 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -9.709 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -543.720281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.720281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.720281 (E_RNA) where: Base-Base interactions energy: -368.908 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.271 local terms energy: -174.541107 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.309 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: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -495.300840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.300840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.300840 (E_RNA) where: Base-Base interactions energy: -332.846 where: short stacking energy: -139.460 Base-Backbone interact. energy: -2.704 local terms energy: -159.750970 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -480.598202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.598202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.598202 (E_RNA) where: Base-Base interactions energy: -307.612 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.605 local terms energy: -172.380542 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -481.814028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.814028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.814028 (E_RNA) where: Base-Base interactions energy: -321.261 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.104 local terms energy: -160.448536 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -455.910107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.910107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.910107 (E_RNA) where: Base-Base interactions energy: -300.016 where: short stacking energy: -156.189 Base-Backbone interact. energy: 0.294 local terms energy: -156.187391 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -395.171182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.171182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.171182 (E_RNA) where: Base-Base interactions energy: -252.911 where: short stacking energy: -118.975 Base-Backbone interact. energy: 0.128 local terms energy: -142.387554 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -384.817187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.817187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.817187 (E_RNA) where: Base-Base interactions energy: -259.598 where: short stacking energy: -122.611 Base-Backbone interact. energy: -0.456 local terms energy: -124.763291 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -328.325688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.325688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.325688 (E_RNA) where: Base-Base interactions energy: -206.310 where: short stacking energy: -96.691 Base-Backbone interact. energy: 0.389 local terms energy: -122.404188 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -18.225 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -308.312422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.312422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.312422 (E_RNA) where: Base-Base interactions energy: -185.016 where: short stacking energy: -103.905 Base-Backbone interact. energy: -0.249 local terms energy: -123.047356 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -208.040627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.040627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.040627 (E_RNA) where: Base-Base interactions energy: -118.877 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.280 local terms energy: -88.884144 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -1.315 tors. eta vs tors. theta energy: -4.901 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: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -533.505585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.505585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.505585 (E_RNA) where: Base-Base interactions energy: -373.148 where: short stacking energy: -157.011 Base-Backbone interact. energy: 0.193 local terms energy: -160.550809 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -42.165 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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -472.923659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.923659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.923659 (E_RNA) where: Base-Base interactions energy: -319.961 where: short stacking energy: -148.557 Base-Backbone interact. energy: -2.328 local terms energy: -150.634300 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -476.756231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.756231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.756231 (E_RNA) where: Base-Base interactions energy: -326.031 where: short stacking energy: -148.115 Base-Backbone interact. energy: 1.691 local terms energy: -152.416143 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -475.405541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.405541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.405541 (E_RNA) where: Base-Base interactions energy: -323.703 where: short stacking energy: -144.611 Base-Backbone interact. energy: 1.565 local terms energy: -153.267118 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -450.682228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.682228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.682228 (E_RNA) where: Base-Base interactions energy: -290.209 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.371 local terms energy: -160.102830 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -383.318467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.318467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.318467 (E_RNA) where: Base-Base interactions energy: -260.663 where: short stacking energy: -114.496 Base-Backbone interact. energy: -1.863 local terms energy: -120.792044 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -25.291 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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -400.978589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.978589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.978589 (E_RNA) where: Base-Base interactions energy: -275.269 where: short stacking energy: -110.033 Base-Backbone interact. energy: -0.441 local terms energy: -125.268644 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -339.144260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.144260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.144260 (E_RNA) where: Base-Base interactions energy: -223.793 where: short stacking energy: -102.197 Base-Backbone interact. energy: -0.228 local terms energy: -115.122722 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -293.304989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.304989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.304989 (E_RNA) where: Base-Base interactions energy: -180.582 where: short stacking energy: -100.494 Base-Backbone interact. energy: 0.384 local terms energy: -113.106192 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -16.183 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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -218.742600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.742600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.742600 (E_RNA) where: Base-Base interactions energy: -121.249 where: short stacking energy: -74.563 Base-Backbone interact. energy: -0.652 local terms energy: -96.842188 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -530.093322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.093322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.093322 (E_RNA) where: Base-Base interactions energy: -372.464 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.696 local terms energy: -156.932906 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -485.874687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.874687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.874687 (E_RNA) where: Base-Base interactions energy: -324.339 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.206 local terms energy: -161.329241 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -489.212489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.212489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.212489 (E_RNA) where: Base-Base interactions energy: -331.417 where: short stacking energy: -156.552 Base-Backbone interact. energy: -1.361 local terms energy: -156.434917 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -456.533390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.533390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.533390 (E_RNA) where: Base-Base interactions energy: -324.398 where: short stacking energy: -127.886 Base-Backbone interact. energy: -1.041 local terms energy: -131.094882 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -419.364156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.364156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.364156 (E_RNA) where: Base-Base interactions energy: -270.020 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.391 local terms energy: -148.953211 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -432.665025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.665025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.665025 (E_RNA) where: Base-Base interactions energy: -295.840 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.146 local terms energy: -136.678519 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -26.319 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: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -382.782684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.782684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.782684 (E_RNA) where: Base-Base interactions energy: -241.746 where: short stacking energy: -130.378 Base-Backbone interact. energy: -0.563 local terms energy: -140.473537 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -32.422 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: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -405.530083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.530083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.530083 (E_RNA) where: Base-Base interactions energy: -278.053 where: short stacking energy: -110.200 Base-Backbone interact. energy: -1.161 local terms energy: -126.315747 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -250.831457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.831457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.831457 (E_RNA) where: Base-Base interactions energy: -145.573 where: short stacking energy: -85.078 Base-Backbone interact. energy: -0.016 local terms energy: -105.242687 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -291.587712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.587712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.587712 (E_RNA) where: Base-Base interactions energy: -178.191 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.252 local terms energy: -113.144328 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -16.157 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: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -525.666500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.666500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.666500 (E_RNA) where: Base-Base interactions energy: -383.286 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.444 local terms energy: -141.936333 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -34.714 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -504.923250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.923250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.923250 (E_RNA) where: Base-Base interactions energy: -348.252 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.444 local terms energy: -156.227188 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -490.750057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.750057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.750057 (E_RNA) where: Base-Base interactions energy: -341.757 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.055 local terms energy: -148.938014 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -39.563 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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -450.561821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.561821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.561821 (E_RNA) where: Base-Base interactions energy: -299.711 where: short stacking energy: -133.544 Base-Backbone interact. energy: -0.850 local terms energy: -150.000634 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -422.997310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.997310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.997310 (E_RNA) where: Base-Base interactions energy: -287.425 where: short stacking energy: -150.737 Base-Backbone interact. energy: 3.224 local terms energy: -138.796866 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -456.341179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.341179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.341179 (E_RNA) where: Base-Base interactions energy: -310.151 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.911 local terms energy: -145.279504 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -383.542408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.542408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.542408 (E_RNA) where: Base-Base interactions energy: -245.561 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.537 local terms energy: -137.444657 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -27.430 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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -393.393044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.393044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.393044 (E_RNA) where: Base-Base interactions energy: -260.443 where: short stacking energy: -105.046 Base-Backbone interact. energy: -0.478 local terms energy: -132.472742 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.668 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -255.603835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.603835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.603835 (E_RNA) where: Base-Base interactions energy: -149.229 where: short stacking energy: -76.101 Base-Backbone interact. energy: 0.690 local terms energy: -107.065250 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -10.157 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: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -305.771995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.771995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.771995 (E_RNA) where: Base-Base interactions energy: -202.695 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.376 local terms energy: -102.701221 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -5.484 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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -518.335902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.335902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.335902 (E_RNA) where: Base-Base interactions energy: -346.558 where: short stacking energy: -158.995 Base-Backbone interact. energy: 0.115 local terms energy: -171.893286 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -500.589281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.589281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.589281 (E_RNA) where: Base-Base interactions energy: -353.983 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.648 local terms energy: -145.958504 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -489.933711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.933711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.933711 (E_RNA) where: Base-Base interactions energy: -332.127 where: short stacking energy: -131.308 Base-Backbone interact. energy: -0.922 local terms energy: -156.884691 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -34.178 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -467.571432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.571432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.571432 (E_RNA) where: Base-Base interactions energy: -307.316 where: short stacking energy: -131.094 Base-Backbone interact. energy: -0.876 local terms energy: -159.378673 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -455.051029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.051029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.051029 (E_RNA) where: Base-Base interactions energy: -294.896 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.523 local terms energy: -159.631999 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -38.977 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -443.321534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.321534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.321534 (E_RNA) where: Base-Base interactions energy: -318.410 where: short stacking energy: -136.822 Base-Backbone interact. energy: 1.693 local terms energy: -126.604580 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -27.304 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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -406.000881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.000881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.000881 (E_RNA) where: Base-Base interactions energy: -277.475 where: short stacking energy: -124.893 Base-Backbone interact. energy: 0.097 local terms energy: -128.623343 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -361.290271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.290271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.290271 (E_RNA) where: Base-Base interactions energy: -237.602 where: short stacking energy: -115.477 Base-Backbone interact. energy: 3.359 local terms energy: -127.047917 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -313.076632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.076632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.076632 (E_RNA) where: Base-Base interactions energy: -201.184 where: short stacking energy: -97.973 Base-Backbone interact. energy: -1.087 local terms energy: -110.806023 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -244.706469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.706469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.706469 (E_RNA) where: Base-Base interactions energy: -138.642 where: short stacking energy: -86.580 Base-Backbone interact. energy: -2.791 local terms energy: -103.273152 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -9.196 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: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -520.339084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.339084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.339084 (E_RNA) where: Base-Base interactions energy: -354.776 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.106 local terms energy: -165.456782 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -515.098280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.098280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.098280 (E_RNA) where: Base-Base interactions energy: -350.211 where: short stacking energy: -145.532 Base-Backbone interact. energy: 1.349 local terms energy: -166.236878 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -500.429452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.429452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.429452 (E_RNA) where: Base-Base interactions energy: -356.053 where: short stacking energy: -131.590 Base-Backbone interact. energy: -0.451 local terms energy: -143.925156 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -499.545659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.545659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.545659 (E_RNA) where: Base-Base interactions energy: -325.802 where: short stacking energy: -160.266 Base-Backbone interact. energy: -2.471 local terms energy: -171.272855 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -466.935868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.935868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.935868 (E_RNA) where: Base-Base interactions energy: -315.341 where: short stacking energy: -128.858 Base-Backbone interact. energy: -0.267 local terms energy: -151.328139 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -453.145217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.145217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.145217 (E_RNA) where: Base-Base interactions energy: -311.960 where: short stacking energy: -139.565 Base-Backbone interact. energy: 0.582 local terms energy: -141.767873 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -429.481073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.481073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.481073 (E_RNA) where: Base-Base interactions energy: -287.661 where: short stacking energy: -120.822 Base-Backbone interact. energy: -0.162 local terms energy: -141.658234 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -365.460384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.460384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.460384 (E_RNA) where: Base-Base interactions energy: -240.694 where: short stacking energy: -112.897 Base-Backbone interact. energy: 2.150 local terms energy: -126.916810 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -312.597562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.597562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.597562 (E_RNA) where: Base-Base interactions energy: -205.507 where: short stacking energy: -84.531 Base-Backbone interact. energy: -0.249 local terms energy: -106.841408 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -235.003701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.003701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.003701 (E_RNA) where: Base-Base interactions energy: -129.470 where: short stacking energy: -69.223 Base-Backbone interact. energy: 1.193 local terms energy: -106.726107 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -535.638591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.638591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.638591 (E_RNA) where: Base-Base interactions energy: -358.084 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.543 local terms energy: -177.012330 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -497.342311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.342311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.342311 (E_RNA) where: Base-Base interactions energy: -337.590 where: short stacking energy: -141.460 Base-Backbone interact. energy: -0.752 local terms energy: -159.000342 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -510.468263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.468263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.468263 (E_RNA) where: Base-Base interactions energy: -373.263 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.364 local terms energy: -136.841426 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -31.752 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: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -508.427386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.427386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.427386 (E_RNA) where: Base-Base interactions energy: -343.663 where: short stacking energy: -173.289 Base-Backbone interact. energy: -2.314 local terms energy: -162.450318 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -458.453028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.453028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.453028 (E_RNA) where: Base-Base interactions energy: -303.868 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.390 local terms energy: -154.195311 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -41.945 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: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -478.159335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.159335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.159335 (E_RNA) where: Base-Base interactions energy: -325.538 where: short stacking energy: -153.957 Base-Backbone interact. energy: -1.171 local terms energy: -151.450138 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -37.399 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: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -448.180167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.180167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.180167 (E_RNA) where: Base-Base interactions energy: -306.672 where: short stacking energy: -137.238 Base-Backbone interact. energy: -1.323 local terms energy: -140.184527 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -364.641746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.641746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.641746 (E_RNA) where: Base-Base interactions energy: -241.589 where: short stacking energy: -111.901 Base-Backbone interact. energy: -0.112 local terms energy: -122.941172 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -239.181083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.181083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.181083 (E_RNA) where: Base-Base interactions energy: -147.187 where: short stacking energy: -85.180 Base-Backbone interact. energy: -0.470 local terms energy: -91.524124 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -16.092 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: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -292.793146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.793146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.793146 (E_RNA) where: Base-Base interactions energy: -196.507 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.059 local terms energy: -96.227245 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -8.723 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: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -552.372330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.372330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372330 (E_RNA) where: Base-Base interactions energy: -377.502 where: short stacking energy: -183.172 Base-Backbone interact. energy: -0.532 local terms energy: -174.337803 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -44.122 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: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -518.379102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.379102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.379102 (E_RNA) where: Base-Base interactions energy: -360.006 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.316 local terms energy: -158.057492 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -480.646441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.646441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.646441 (E_RNA) where: Base-Base interactions energy: -334.041 where: short stacking energy: -144.250 Base-Backbone interact. energy: -0.109 local terms energy: -146.496843 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -463.230326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.230326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.230326 (E_RNA) where: Base-Base interactions energy: -304.284 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.685 local terms energy: -158.260954 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.460 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -504.032289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.032289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.032289 (E_RNA) where: Base-Base interactions energy: -341.180 where: short stacking energy: -141.397 Base-Backbone interact. energy: -1.945 local terms energy: -160.907357 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -461.640774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.640774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.640774 (E_RNA) where: Base-Base interactions energy: -301.990 where: short stacking energy: -130.489 Base-Backbone interact. energy: -1.558 local terms energy: -158.092634 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -37.558 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: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -484.697521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.697521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.697521 (E_RNA) where: Base-Base interactions energy: -335.742 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.189 local terms energy: -148.767409 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -449.552174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.552174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.552174 (E_RNA) where: Base-Base interactions energy: -314.486 where: short stacking energy: -133.970 Base-Backbone interact. energy: -0.803 local terms energy: -134.263437 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -259.491288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.491288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.491288 (E_RNA) where: Base-Base interactions energy: -167.252 where: short stacking energy: -89.906 Base-Backbone interact. energy: -0.693 local terms energy: -91.546958 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -302.802371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.802371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.802371 (E_RNA) where: Base-Base interactions energy: -189.951 where: short stacking energy: -101.641 Base-Backbone interact. energy: 2.899 local terms energy: -115.750689 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -536.632760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.632760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.632760 (E_RNA) where: Base-Base interactions energy: -367.365 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.704 local terms energy: -168.563823 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -44.996 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: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -531.618556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.618556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.618556 (E_RNA) where: Base-Base interactions energy: -365.558 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.825 local terms energy: -165.235724 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -471.620180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.620180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.620180 (E_RNA) where: Base-Base interactions energy: -308.734 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.226 local terms energy: -162.660463 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -35.443 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: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -456.177130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.177130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.177130 (E_RNA) where: Base-Base interactions energy: -303.991 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.078 local terms energy: -152.108226 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -508.752790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.752790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.752790 (E_RNA) where: Base-Base interactions energy: -352.761 where: short stacking energy: -160.080 Base-Backbone interact. energy: 0.598 local terms energy: -156.590726 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -41.730 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: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -473.948876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.948876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.948876 (E_RNA) where: Base-Base interactions energy: -310.828 where: short stacking energy: -150.787 Base-Backbone interact. energy: 1.150 local terms energy: -164.271096 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -48.917 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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -509.536492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.536492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.536492 (E_RNA) where: Base-Base interactions energy: -366.940 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.343 local terms energy: -142.253321 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -45.040 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -437.665634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.665634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.665634 (E_RNA) where: Base-Base interactions energy: -307.335 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.273 local terms energy: -130.057125 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -38.118 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: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -271.831780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.831780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.831780 (E_RNA) where: Base-Base interactions energy: -148.855 where: short stacking energy: -82.449 Base-Backbone interact. energy: -0.061 local terms energy: -122.915070 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -292.781497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.781497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.781497 (E_RNA) where: Base-Base interactions energy: -165.778 where: short stacking energy: -79.839 Base-Backbone interact. energy: 1.107 local terms energy: -128.110977 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -14.657 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: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -527.473444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.473444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.473444 (E_RNA) where: Base-Base interactions energy: -343.146 where: short stacking energy: -149.826 Base-Backbone interact. energy: -4.787 local terms energy: -179.540040 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -517.820611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.820611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.820611 (E_RNA) where: Base-Base interactions energy: -354.672 where: short stacking energy: -151.899 Base-Backbone interact. energy: 0.727 local terms energy: -163.875285 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -16.963 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -473.564862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.564862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.564862 (E_RNA) where: Base-Base interactions energy: -312.915 where: short stacking energy: -148.390 Base-Backbone interact. energy: -1.712 local terms energy: -158.938013 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -501.922249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.922249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.922249 (E_RNA) where: Base-Base interactions energy: -341.792 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.920 local terms energy: -159.210533 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -444.344733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.344733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.344733 (E_RNA) where: Base-Base interactions energy: -308.775 where: short stacking energy: -129.875 Base-Backbone interact. energy: 1.192 local terms energy: -136.761996 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -542.690695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.690695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.690695 (E_RNA) where: Base-Base interactions energy: -375.884 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.595 local terms energy: -166.211785 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -446.226621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.226621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.226621 (E_RNA) where: Base-Base interactions energy: -312.884 where: short stacking energy: -136.213 Base-Backbone interact. energy: -0.807 local terms energy: -132.536348 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -443.592494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.592494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.592494 (E_RNA) where: Base-Base interactions energy: -304.530 where: short stacking energy: -129.511 Base-Backbone interact. energy: -0.729 local terms energy: -138.333676 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -271.147205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147205 (E_RNA) where: Base-Base interactions energy: -154.600 where: short stacking energy: -85.947 Base-Backbone interact. energy: 0.667 local terms energy: -117.214890 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -12.718 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: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -369.578428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.578428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.578428 (E_RNA) where: Base-Base interactions energy: -249.776 where: short stacking energy: -114.610 Base-Backbone interact. energy: -0.420 local terms energy: -119.382804 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -18.493 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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -528.742379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.742379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.742379 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -156.068 Base-Backbone interact. energy: -1.300 local terms energy: -174.857584 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -511.924386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.924386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.924386 (E_RNA) where: Base-Base interactions energy: -352.442 where: short stacking energy: -163.981 Base-Backbone interact. energy: 0.982 local terms energy: -160.464272 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -532.387401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.387401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.387401 (E_RNA) where: Base-Base interactions energy: -381.827 where: short stacking energy: -161.576 Base-Backbone interact. energy: 2.594 local terms energy: -153.154068 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -473.580048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.580048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.580048 (E_RNA) where: Base-Base interactions energy: -324.966 where: short stacking energy: -152.283 Base-Backbone interact. energy: 0.161 local terms energy: -148.774698 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -554.162955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.162955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162955 (E_RNA) where: Base-Base interactions energy: -396.373 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.404 local terms energy: -157.385556 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.068 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: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -385.505941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.505941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.505941 (E_RNA) where: Base-Base interactions energy: -261.111 where: short stacking energy: -114.947 Base-Backbone interact. energy: -0.601 local terms energy: -123.793584 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -427.922780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.922780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.922780 (E_RNA) where: Base-Base interactions energy: -288.493 where: short stacking energy: -133.831 Base-Backbone interact. energy: -1.402 local terms energy: -138.027636 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -29.700 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: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -410.076203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.076203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.076203 (E_RNA) where: Base-Base interactions energy: -277.352 where: short stacking energy: -121.349 Base-Backbone interact. energy: 0.986 local terms energy: -133.710471 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -393.781613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.781613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.781613 (E_RNA) where: Base-Base interactions energy: -275.448 where: short stacking energy: -123.245 Base-Backbone interact. energy: -0.244 local terms energy: -118.089770 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -237.836503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.836503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.836503 (E_RNA) where: Base-Base interactions energy: -132.707 where: short stacking energy: -69.471 Base-Backbone interact. energy: -1.142 local terms energy: -103.986869 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -548.024633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.024633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.024633 (E_RNA) where: Base-Base interactions energy: -389.817 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.546 local terms energy: -157.661751 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -532.825286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.825286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.825286 (E_RNA) where: Base-Base interactions energy: -386.566 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.706 local terms energy: -145.553226 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -538.855456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.855456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.855456 (E_RNA) where: Base-Base interactions energy: -373.388 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.097 local terms energy: -165.371298 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -42.605 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: 25 Temperature: 1.050000 Total energy: -544.772691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.772691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.772691 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -173.714 Base-Backbone interact. energy: 0.671 local terms energy: -162.792496 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -45.474 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: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -451.432815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.432815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.432815 (E_RNA) where: Base-Base interactions energy: -300.738 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.505 local terms energy: -150.189264 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -35.635 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: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -446.888447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.888447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.888447 (E_RNA) where: Base-Base interactions energy: -296.905 where: short stacking energy: -136.396 Base-Backbone interact. energy: -0.059 local terms energy: -149.924311 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -384.779982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.779982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.779982 (E_RNA) where: Base-Base interactions energy: -254.120 where: short stacking energy: -108.592 Base-Backbone interact. energy: -0.496 local terms energy: -130.163533 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -24.296 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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -418.297196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.297196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.297196 (E_RNA) where: Base-Base interactions energy: -272.183 where: short stacking energy: -119.689 Base-Backbone interact. energy: -0.275 local terms energy: -145.839245 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -350.728364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.728364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.728364 (E_RNA) where: Base-Base interactions energy: -229.690 where: short stacking energy: -111.767 Base-Backbone interact. energy: -0.516 local terms energy: -120.522678 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -22.802 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: 25 Temperature: 1.350000 Total energy: -252.461614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.461614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.461614 (E_RNA) where: Base-Base interactions energy: -145.343 where: short stacking energy: -80.364 Base-Backbone interact. energy: -2.103 local terms energy: -105.015733 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -554.483572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.483572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.483572 (E_RNA) where: Base-Base interactions energy: -393.649 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.084 local terms energy: -160.750149 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -524.151216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.151216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151216 (E_RNA) where: Base-Base interactions energy: -380.702 where: short stacking energy: -165.150 Base-Backbone interact. energy: 1.073 local terms energy: -144.521400 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -570.946162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946162 (E_RNA) where: Base-Base interactions energy: -405.244 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.048 local terms energy: -165.654270 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -527.553787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.553787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.553787 (E_RNA) where: Base-Base interactions energy: -367.022 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.255 local terms energy: -160.277075 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -474.953222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.953222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.953222 (E_RNA) where: Base-Base interactions energy: -323.670 where: short stacking energy: -147.367 Base-Backbone interact. energy: -0.940 local terms energy: -150.342826 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -437.713187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.713187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.713187 (E_RNA) where: Base-Base interactions energy: -303.493 where: short stacking energy: -121.884 Base-Backbone interact. energy: -1.292 local terms energy: -132.928812 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -32.182 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: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -439.498070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.498070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.498070 (E_RNA) where: Base-Base interactions energy: -302.777 where: short stacking energy: -129.134 Base-Backbone interact. energy: -0.980 local terms energy: -135.741152 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -18.629 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: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -318.491668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.491668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.491668 (E_RNA) where: Base-Base interactions energy: -209.714 where: short stacking energy: -98.307 Base-Backbone interact. energy: -2.407 local terms energy: -106.370956 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -15.359 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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -341.575105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.575105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.575105 (E_RNA) where: Base-Base interactions energy: -224.747 where: short stacking energy: -102.357 Base-Backbone interact. energy: 1.675 local terms energy: -118.503790 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -249.582742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.582742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.582742 (E_RNA) where: Base-Base interactions energy: -140.316 where: short stacking energy: -75.505 Base-Backbone interact. energy: -0.925 local terms energy: -108.342638 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -542.981589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.981589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.981589 (E_RNA) where: Base-Base interactions energy: -391.946 where: short stacking energy: -162.839 Base-Backbone interact. energy: 0.760 local terms energy: -151.795631 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -584.700222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.700222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.700222 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -186.702 Base-Backbone interact. energy: -0.042 local terms energy: -171.607670 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -534.788068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.788068 (E_RNA) where: Base-Base interactions energy: -378.827 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.737 local terms energy: -155.223888 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -529.309716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.309716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.309716 (E_RNA) where: Base-Base interactions energy: -360.591 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.155 local terms energy: -168.563392 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -41.177 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: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -456.551656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.551656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.551656 (E_RNA) where: Base-Base interactions energy: -298.575 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.746 local terms energy: -157.229952 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -497.078168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.078168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.078168 (E_RNA) where: Base-Base interactions energy: -353.055 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.370 local terms energy: -143.653517 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -458.556709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.556709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.556709 (E_RNA) where: Base-Base interactions energy: -321.805 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.029 local terms energy: -136.722356 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -437.582829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.582829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.582829 (E_RNA) where: Base-Base interactions energy: -295.543 where: short stacking energy: -118.079 Base-Backbone interact. energy: 0.111 local terms energy: -142.150091 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -338.979826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.979826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.979826 (E_RNA) where: Base-Base interactions energy: -216.653 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.395 local terms energy: -121.931672 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -250.038367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.038367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.038367 (E_RNA) where: Base-Base interactions energy: -145.426 where: short stacking energy: -81.872 Base-Backbone interact. energy: -0.824 local terms energy: -103.788490 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -590.282524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282524 (E_RNA) where: Base-Base interactions energy: -405.275 where: short stacking energy: -179.494 Base-Backbone interact. energy: 0.271 local terms energy: -185.278728 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -547.360066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.360066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.360066 (E_RNA) where: Base-Base interactions energy: -385.693 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.180 local terms energy: -161.486734 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -524.582608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.582608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.582608 (E_RNA) where: Base-Base interactions energy: -372.732 where: short stacking energy: -162.178 Base-Backbone interact. energy: -1.220 local terms energy: -150.630682 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -516.121081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.121081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.121081 (E_RNA) where: Base-Base interactions energy: -370.839 where: short stacking energy: -151.783 Base-Backbone interact. energy: -0.172 local terms energy: -145.109195 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -39.328 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: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -497.170043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.170043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.170043 (E_RNA) where: Base-Base interactions energy: -347.116 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.824 local terms energy: -149.229736 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -34.558 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: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -462.611050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.611050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.611050 (E_RNA) where: Base-Base interactions energy: -304.594 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.192 local terms energy: -157.825072 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -494.390289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.390289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.390289 (E_RNA) where: Base-Base interactions energy: -336.951 where: short stacking energy: -147.925 Base-Backbone interact. energy: -0.058 local terms energy: -157.381770 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -447.658538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.658538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.658538 (E_RNA) where: Base-Base interactions energy: -310.130 where: short stacking energy: -131.364 Base-Backbone interact. energy: -0.586 local terms energy: -136.942623 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -396.937515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.937515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.937515 (E_RNA) where: Base-Base interactions energy: -289.876 where: short stacking energy: -111.332 Base-Backbone interact. energy: -2.321 local terms energy: -104.740727 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -19.131 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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -252.085289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.085289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.085289 (E_RNA) where: Base-Base interactions energy: -146.881 where: short stacking energy: -80.151 Base-Backbone interact. energy: 0.235 local terms energy: -105.439175 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -588.664308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.664308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.664308 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -181.408 Base-Backbone interact. energy: -0.568 local terms energy: -173.465833 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -538.901498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.901498 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.192 local terms energy: -162.969011 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -549.666643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.666643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.666643 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -163.612 Base-Backbone interact. energy: -1.400 local terms energy: -171.844351 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -499.706251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.706251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.706251 (E_RNA) where: Base-Base interactions energy: -337.006 where: short stacking energy: -141.544 Base-Backbone interact. energy: -0.396 local terms energy: -162.303722 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -41.671 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: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -520.676382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.676382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.676382 (E_RNA) where: Base-Base interactions energy: -358.678 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.282 local terms energy: -161.716816 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -500.443229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.443229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.443229 (E_RNA) where: Base-Base interactions energy: -337.833 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.113 local terms energy: -162.498017 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -440.701411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.701411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.701411 (E_RNA) where: Base-Base interactions energy: -295.960 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.262 local terms energy: -144.478842 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -37.289 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: 29 Temperature: 1.250000 Total energy: -384.042057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.042057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.042057 (E_RNA) where: Base-Base interactions energy: -264.043 where: short stacking energy: -98.146 Base-Backbone interact. energy: -1.069 local terms energy: -118.930550 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -433.724351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.724351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.724351 (E_RNA) where: Base-Base interactions energy: -300.437 where: short stacking energy: -121.073 Base-Backbone interact. energy: -0.214 local terms energy: -133.073217 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -21.948 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -270.909765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.909765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.909765 (E_RNA) where: Base-Base interactions energy: -157.543 where: short stacking energy: -76.344 Base-Backbone interact. energy: -0.876 local terms energy: -112.491189 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -15.217 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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -593.764593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.764593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.764593 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -186.608 Base-Backbone interact. energy: 0.982 local terms energy: -179.893170 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -529.458744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.458744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458744 (E_RNA) where: Base-Base interactions energy: -362.261 where: short stacking energy: -139.819 Base-Backbone interact. energy: -1.214 local terms energy: -165.983203 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -539.722393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.722393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.722393 (E_RNA) where: Base-Base interactions energy: -373.907 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.342 local terms energy: -165.473516 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -509.349883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.349883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.349883 (E_RNA) where: Base-Base interactions energy: -366.598 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.390 local terms energy: -142.361656 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -520.669019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.669019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.669019 (E_RNA) where: Base-Base interactions energy: -369.777 where: short stacking energy: -159.080 Base-Backbone interact. energy: 1.331 local terms energy: -152.222174 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -509.058423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.058423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.058423 (E_RNA) where: Base-Base interactions energy: -349.044 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.207 local terms energy: -159.807441 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -436.744304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.744304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.744304 (E_RNA) where: Base-Base interactions energy: -307.312 where: short stacking energy: -118.421 Base-Backbone interact. energy: -0.386 local terms energy: -129.047189 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -22.726 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: 30 Temperature: 1.250000 Total energy: -410.650376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.650376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.650376 (E_RNA) where: Base-Base interactions energy: -288.381 where: short stacking energy: -119.479 Base-Backbone interact. energy: -0.514 local terms energy: -121.754884 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -447.360862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.360862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.360862 (E_RNA) where: Base-Base interactions energy: -321.550 where: short stacking energy: -134.886 Base-Backbone interact. energy: 0.185 local terms energy: -125.995546 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -242.770698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.770698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.770698 (E_RNA) where: Base-Base interactions energy: -150.152 where: short stacking energy: -81.153 Base-Backbone interact. energy: -0.992 local terms energy: -91.626713 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -582.883427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.883427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883427 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -177.378 Base-Backbone interact. energy: -0.227 local terms energy: -171.124264 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -540.867947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.867947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.867947 (E_RNA) where: Base-Base interactions energy: -373.116 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.425 local terms energy: -167.326678 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -525.619159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.619159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.619159 (E_RNA) where: Base-Base interactions energy: -371.581 where: short stacking energy: -151.263 Base-Backbone interact. energy: 0.762 local terms energy: -154.800114 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -515.092725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.092725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.092725 (E_RNA) where: Base-Base interactions energy: -348.040 where: short stacking energy: -136.206 Base-Backbone interact. energy: -0.639 local terms energy: -166.413939 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -517.930389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.930389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.930389 (E_RNA) where: Base-Base interactions energy: -358.534 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.433 local terms energy: -158.962954 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -479.773348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.773348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.773348 (E_RNA) where: Base-Base interactions energy: -318.128 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.163 local terms energy: -161.482219 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -449.850150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.850150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.850150 (E_RNA) where: Base-Base interactions energy: -303.082 where: short stacking energy: -132.757 Base-Backbone interact. energy: -0.021 local terms energy: -146.746733 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -470.781700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.781700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.781700 (E_RNA) where: Base-Base interactions energy: -331.711 where: short stacking energy: -134.100 Base-Backbone interact. energy: -0.670 local terms energy: -138.401291 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -27.702 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -412.488159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.488159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.488159 (E_RNA) where: Base-Base interactions energy: -274.183 where: short stacking energy: -115.936 Base-Backbone interact. energy: -0.370 local terms energy: -137.935644 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -237.053167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.053167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.053167 (E_RNA) where: Base-Base interactions energy: -129.546 where: short stacking energy: -72.504 Base-Backbone interact. energy: -0.407 local terms energy: -107.100285 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -14.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -552.549951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.549951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.549951 (E_RNA) where: Base-Base interactions energy: -384.152 where: short stacking energy: -181.151 Base-Backbone interact. energy: -0.738 local terms energy: -167.660364 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -567.909519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.909519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.909519 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.426 local terms energy: -177.655016 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -519.163036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.163036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.163036 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.649 local terms energy: -152.145289 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -24.227 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: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -508.007777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.007777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.007777 (E_RNA) where: Base-Base interactions energy: -359.002 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.736 local terms energy: -148.269633 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -519.975317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.975317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.975317 (E_RNA) where: Base-Base interactions energy: -362.096 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.592 local terms energy: -157.287119 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -477.142168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.142168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.142168 (E_RNA) where: Base-Base interactions energy: -317.201 where: short stacking energy: -136.735 Base-Backbone interact. energy: 0.785 local terms energy: -160.726314 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -471.172216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.172216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.172216 (E_RNA) where: Base-Base interactions energy: -345.597 where: short stacking energy: -138.688 Base-Backbone interact. energy: 0.115 local terms energy: -125.689850 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -423.016998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.016998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.016998 (E_RNA) where: Base-Base interactions energy: -291.207 where: short stacking energy: -137.148 Base-Backbone interact. energy: -0.081 local terms energy: -131.729077 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -401.089397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.089397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089397 (E_RNA) where: Base-Base interactions energy: -274.677 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.280 local terms energy: -126.133026 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -252.233043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.233043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.233043 (E_RNA) where: Base-Base interactions energy: -153.840 where: short stacking energy: -86.614 Base-Backbone interact. energy: -0.787 local terms energy: -97.606296 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -13.723 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: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -555.520142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.520142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520142 (E_RNA) where: Base-Base interactions energy: -383.750 where: short stacking energy: -165.760 Base-Backbone interact. energy: -1.877 local terms energy: -169.892848 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -43.319 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: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -573.528477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.528477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528477 (E_RNA) where: Base-Base interactions energy: -407.599 where: short stacking energy: -178.325 Base-Backbone interact. energy: -0.071 local terms energy: -165.858754 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -52.478 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -529.985218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.985218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.985218 (E_RNA) where: Base-Base interactions energy: -370.699 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.970 local terms energy: -158.316611 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -533.101822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.101822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.101822 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.888 local terms energy: -161.001311 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -514.468162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.468162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.468162 (E_RNA) where: Base-Base interactions energy: -349.361 where: short stacking energy: -144.862 Base-Backbone interact. energy: -2.250 local terms energy: -162.856577 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -25.240 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -548.163878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.163878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.163878 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -156.503 Base-Backbone interact. energy: -1.101 local terms energy: -137.905120 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -507.130451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.130451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.130451 (E_RNA) where: Base-Base interactions energy: -355.861 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.447 local terms energy: -150.821992 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -407.765633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.765633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.765633 (E_RNA) where: Base-Base interactions energy: -272.676 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.264 local terms energy: -134.825322 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -400.584506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.584506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.584506 (E_RNA) where: Base-Base interactions energy: -262.496 where: short stacking energy: -112.163 Base-Backbone interact. energy: -0.818 local terms energy: -137.270329 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -24.690 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: 33 Temperature: 1.350000 Total energy: -329.882050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.882050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.882050 (E_RNA) where: Base-Base interactions energy: -219.638 where: short stacking energy: -105.388 Base-Backbone interact. energy: -0.150 local terms energy: -110.094428 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -586.719023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.719023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719023 (E_RNA) where: Base-Base interactions energy: -402.134 where: short stacking energy: -172.901 Base-Backbone interact. energy: -2.011 local terms energy: -182.573846 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -552.395588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395588 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -181.408 Base-Backbone interact. energy: -0.417 local terms energy: -167.875974 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -43.704 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: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -521.045720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.045720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.045720 (E_RNA) where: Base-Base interactions energy: -358.048 where: short stacking energy: -148.848 Base-Backbone interact. energy: 0.366 local terms energy: -163.363877 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -523.395131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.395131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.395131 (E_RNA) where: Base-Base interactions energy: -371.498 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.537 local terms energy: -151.360841 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -539.780233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.780233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.780233 (E_RNA) where: Base-Base interactions energy: -379.835 where: short stacking energy: -169.603 Base-Backbone interact. energy: 0.192 local terms energy: -160.136780 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -44.045 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: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -509.321883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.321883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.321883 (E_RNA) where: Base-Base interactions energy: -350.714 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.164 local terms energy: -158.443904 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -40.074 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -530.560383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.560383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.560383 (E_RNA) where: Base-Base interactions energy: -372.740 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.627 local terms energy: -157.193341 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -46.040 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -382.488901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.488901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.488901 (E_RNA) where: Base-Base interactions energy: -256.367 where: short stacking energy: -113.012 Base-Backbone interact. energy: -0.669 local terms energy: -125.452256 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -397.891678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.891678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.891678 (E_RNA) where: Base-Base interactions energy: -276.946 where: short stacking energy: -114.615 Base-Backbone interact. energy: 0.147 local terms energy: -121.092083 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -16.069 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: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -317.202683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.202683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.202683 (E_RNA) where: Base-Base interactions energy: -195.187 where: short stacking energy: -97.015 Base-Backbone interact. energy: -0.372 local terms energy: -121.643491 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -593.537630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.537630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537630 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -179.049 Base-Backbone interact. energy: -0.449 local terms energy: -188.105671 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -47.795 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: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -544.356493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.356493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.356493 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -169.401 Base-Backbone interact. energy: -1.121 local terms energy: -160.573243 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -540.032009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.032009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.032009 (E_RNA) where: Base-Base interactions energy: -377.745 where: short stacking energy: -157.886 Base-Backbone interact. energy: -1.370 local terms energy: -160.917341 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -555.238084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.238084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.238084 (E_RNA) where: Base-Base interactions energy: -405.243 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.546 local terms energy: -149.448420 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -42.082 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -523.758821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.758821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.758821 (E_RNA) where: Base-Base interactions energy: -365.774 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.460 local terms energy: -157.525337 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -39.122 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -523.495562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.495562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.495562 (E_RNA) where: Base-Base interactions energy: -355.609 where: short stacking energy: -175.790 Base-Backbone interact. energy: -0.355 local terms energy: -167.531253 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -508.797133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.797133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.797133 (E_RNA) where: Base-Base interactions energy: -369.345 where: short stacking energy: -143.345 Base-Backbone interact. energy: 1.866 local terms energy: -141.318094 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -402.979104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.979104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.979104 (E_RNA) where: Base-Base interactions energy: -269.993 where: short stacking energy: -117.089 Base-Backbone interact. energy: -0.359 local terms energy: -132.626635 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -387.034913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.034913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.034913 (E_RNA) where: Base-Base interactions energy: -270.376 where: short stacking energy: -123.081 Base-Backbone interact. energy: 0.144 local terms energy: -116.802435 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -295.816588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.816588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.816588 (E_RNA) where: Base-Base interactions energy: -176.533 where: short stacking energy: -82.858 Base-Backbone interact. energy: -1.497 local terms energy: -117.786345 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -18.942 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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -585.752788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.752788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.752788 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -176.773 Base-Backbone interact. energy: 0.836 local terms energy: -175.779397 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -532.712702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.712702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.712702 (E_RNA) where: Base-Base interactions energy: -372.307 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.281 local terms energy: -160.124260 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -22.519 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: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -577.454193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.454193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.454193 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.019 local terms energy: -167.009433 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -520.765784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.765784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.765784 (E_RNA) where: Base-Base interactions energy: -363.865 where: short stacking energy: -147.474 Base-Backbone interact. energy: -1.430 local terms energy: -155.470540 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -34.012 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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -514.369660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.369660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.369660 (E_RNA) where: Base-Base interactions energy: -362.852 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.172 local terms energy: -151.345255 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -483.099950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.099950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.099950 (E_RNA) where: Base-Base interactions energy: -347.115 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.500 local terms energy: -135.485428 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -501.275926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.275926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.275926 (E_RNA) where: Base-Base interactions energy: -364.072 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.194 local terms energy: -137.009841 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -445.226883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.226883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.226883 (E_RNA) where: Base-Base interactions energy: -287.835 where: short stacking energy: -130.895 Base-Backbone interact. energy: -0.981 local terms energy: -156.410252 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -404.375739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.375739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.375739 (E_RNA) where: Base-Base interactions energy: -290.876 where: short stacking energy: -128.698 Base-Backbone interact. energy: 1.191 local terms energy: -114.690573 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -27.903 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: 36 Temperature: 1.350000 Total energy: -319.060824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.060824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.060824 (E_RNA) where: Base-Base interactions energy: -208.727 where: short stacking energy: -90.161 Base-Backbone interact. energy: 1.669 local terms energy: -112.003734 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -582.958200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.958200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.958200 (E_RNA) where: Base-Base interactions energy: -411.261 where: short stacking energy: -171.504 Base-Backbone interact. energy: 0.310 local terms energy: -172.007184 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -43.320 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: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -582.714485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.714485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714485 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -176.341 Base-Backbone interact. energy: -0.127 local terms energy: -183.205309 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -27.275 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: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -532.150946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.150946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.150946 (E_RNA) where: Base-Base interactions energy: -374.696 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.273 local terms energy: -157.181894 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -46.030 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: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -508.118987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.118987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.118987 (E_RNA) where: Base-Base interactions energy: -376.769 where: short stacking energy: -162.568 Base-Backbone interact. energy: -1.574 local terms energy: -129.775911 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -551.935352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.935352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.935352 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.380 local terms energy: -163.269930 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -536.441600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.441600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.441600 (E_RNA) where: Base-Base interactions energy: -379.421 where: short stacking energy: -156.492 Base-Backbone interact. energy: 0.137 local terms energy: -157.157754 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.990 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: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -461.782662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.782662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.782662 (E_RNA) where: Base-Base interactions energy: -324.333 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.210 local terms energy: -137.239636 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -440.626154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.626154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.626154 (E_RNA) where: Base-Base interactions energy: -307.225 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.491 local terms energy: -132.910223 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -392.651394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.651394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.651394 (E_RNA) where: Base-Base interactions energy: -261.388 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.204 local terms energy: -131.059306 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -310.687908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.687908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.687908 (E_RNA) where: Base-Base interactions energy: -187.736 where: short stacking energy: -94.556 Base-Backbone interact. energy: -0.687 local terms energy: -122.265040 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -16.712 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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -591.321831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.321831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.321831 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -182.228 Base-Backbone interact. energy: -0.716 local terms energy: -176.188061 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -589.462098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.462098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.462098 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -174.806 Base-Backbone interact. energy: -0.633 local terms energy: -174.494785 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -50.863 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: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -536.189163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.189163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189163 (E_RNA) where: Base-Base interactions energy: -379.133 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.649 local terms energy: -156.407709 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -512.504819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.504819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.504819 (E_RNA) where: Base-Base interactions energy: -364.207 where: short stacking energy: -157.057 Base-Backbone interact. energy: 2.548 local terms energy: -150.846652 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -40.228 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: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -553.726479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.726479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.726479 (E_RNA) where: Base-Base interactions energy: -389.593 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.175 local terms energy: -163.958579 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -544.059755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.059755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.059755 (E_RNA) where: Base-Base interactions energy: -382.567 where: short stacking energy: -159.524 Base-Backbone interact. energy: 0.175 local terms energy: -161.667861 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -43.749 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: 38 Temperature: 1.200000 Total energy: -473.555662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.555662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.555662 (E_RNA) where: Base-Base interactions energy: -320.282 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.522 local terms energy: -152.752085 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -441.911858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.911858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.911858 (E_RNA) where: Base-Base interactions energy: -312.567 where: short stacking energy: -121.599 Base-Backbone interact. energy: 1.906 local terms energy: -131.251283 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -410.480628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.480628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.480628 (E_RNA) where: Base-Base interactions energy: -292.381 where: short stacking energy: -117.203 Base-Backbone interact. energy: 5.711 local terms energy: -123.810447 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -304.924972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.924972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.924972 (E_RNA) where: Base-Base interactions energy: -198.338 where: short stacking energy: -94.807 Base-Backbone interact. energy: -0.784 local terms energy: -105.803725 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -6.903 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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -584.059271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.059271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.059271 (E_RNA) where: Base-Base interactions energy: -408.846 where: short stacking energy: -181.608 Base-Backbone interact. energy: -0.088 local terms energy: -175.124607 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -25.447 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -595.788476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.788476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788476 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -190.154 Base-Backbone interact. energy: -0.062 local terms energy: -161.036054 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -515.618590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.618590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.618590 (E_RNA) where: Base-Base interactions energy: -357.697 where: short stacking energy: -141.084 Base-Backbone interact. energy: -0.091 local terms energy: -157.831215 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -35.361 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: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -560.670094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.670094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.670094 (E_RNA) where: Base-Base interactions energy: -389.165 where: short stacking energy: -175.790 Base-Backbone interact. energy: -0.051 local terms energy: -171.454187 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -515.467044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.467044 (E_RNA) where: Base-Base interactions energy: -353.667 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.751 local terms energy: -161.049229 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -556.887377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.887377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887377 (E_RNA) where: Base-Base interactions energy: -387.126 where: short stacking energy: -166.604 Base-Backbone interact. energy: 0.157 local terms energy: -169.918241 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -48.439 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: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -457.272561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.272561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.272561 (E_RNA) where: Base-Base interactions energy: -315.275 where: short stacking energy: -135.523 Base-Backbone interact. energy: 1.438 local terms energy: -143.435142 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -17.690 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: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -436.490865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.490865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.490865 (E_RNA) where: Base-Base interactions energy: -293.007 where: short stacking energy: -124.861 Base-Backbone interact. energy: 0.330 local terms energy: -143.814244 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -396.466805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.466805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.466805 (E_RNA) where: Base-Base interactions energy: -262.663 where: short stacking energy: -119.020 Base-Backbone interact. energy: -0.215 local terms energy: -133.588932 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -21.811 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: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -313.782216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.782216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.782216 (E_RNA) where: Base-Base interactions energy: -192.521 where: short stacking energy: -79.320 Base-Backbone interact. energy: 0.131 local terms energy: -121.391832 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -589.832835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.832835 (E_RNA) where: Base-Base interactions energy: -418.055 where: short stacking energy: -183.846 Base-Backbone interact. energy: -0.053 local terms energy: -171.724614 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -589.895897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.895897 (E_RNA) where: Base-Base interactions energy: -409.324 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.716 local terms energy: -179.856224 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -25.184 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: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -575.217801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.217801 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -183.015 Base-Backbone interact. energy: -0.158 local terms energy: -181.946139 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -509.478521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.478521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.478521 (E_RNA) where: Base-Base interactions energy: -344.376 where: short stacking energy: -151.633 Base-Backbone interact. energy: -1.214 local terms energy: -163.887852 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -553.094227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.094227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.094227 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -175.352 Base-Backbone interact. energy: -0.095 local terms energy: -154.147725 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -502.831663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.831663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.831663 (E_RNA) where: Base-Base interactions energy: -347.694 where: short stacking energy: -134.207 Base-Backbone interact. energy: -1.023 local terms energy: -154.115292 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -461.240805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.240805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.240805 (E_RNA) where: Base-Base interactions energy: -308.369 where: short stacking energy: -131.979 Base-Backbone interact. energy: -0.076 local terms energy: -152.796007 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -38.245 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: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -386.797875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.797875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.797875 (E_RNA) where: Base-Base interactions energy: -260.983 where: short stacking energy: -112.915 Base-Backbone interact. energy: -0.701 local terms energy: -125.114178 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -18.096 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: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -384.816625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.816625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.816625 (E_RNA) where: Base-Base interactions energy: -266.317 where: short stacking energy: -102.420 Base-Backbone interact. energy: -1.388 local terms energy: -117.111194 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -300.279071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.279071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.279071 (E_RNA) where: Base-Base interactions energy: -188.309 where: short stacking energy: -92.100 Base-Backbone interact. energy: -1.424 local terms energy: -110.545431 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -591.310565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.310565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.310565 (E_RNA) where: Base-Base interactions energy: -404.701 where: short stacking energy: -176.095 Base-Backbone interact. energy: -0.200 local terms energy: -186.409173 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -52.196 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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -574.086787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.086787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.086787 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -184.187 Base-Backbone interact. energy: -0.421 local terms energy: -166.573791 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -54.686 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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -571.661974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.661974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.661974 (E_RNA) where: Base-Base interactions energy: -390.180 where: short stacking energy: -175.737 Base-Backbone interact. energy: -0.970 local terms energy: -180.512356 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -551.426198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.426198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.426198 (E_RNA) where: Base-Base interactions energy: -379.092 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.078 local terms energy: -172.255783 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -523.088975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.088975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.088975 (E_RNA) where: Base-Base interactions energy: -368.430 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.885 local terms energy: -153.773653 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -509.190517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.190517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.190517 (E_RNA) where: Base-Base interactions energy: -353.624 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.425 local terms energy: -155.142124 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -458.176769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.176769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.176769 (E_RNA) where: Base-Base interactions energy: -310.684 where: short stacking energy: -132.800 Base-Backbone interact. energy: -0.927 local terms energy: -146.565952 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -404.450690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.450690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.450690 (E_RNA) where: Base-Base interactions energy: -272.272 where: short stacking energy: -124.549 Base-Backbone interact. energy: -0.710 local terms energy: -131.468632 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -368.744149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.744149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.744149 (E_RNA) where: Base-Base interactions energy: -246.537 where: short stacking energy: -103.014 Base-Backbone interact. energy: 0.999 local terms energy: -123.206229 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -320.232696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.232696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.232696 (E_RNA) where: Base-Base interactions energy: -203.485 where: short stacking energy: -102.298 Base-Backbone interact. energy: -0.372 local terms energy: -116.375865 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -592.848770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.848770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.848770 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -187.804 Base-Backbone interact. energy: -0.375 local terms energy: -176.401293 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -566.661615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.661615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.661615 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -176.470 Base-Backbone interact. energy: 0.866 local terms energy: -165.012847 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -573.867776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.867776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.867776 (E_RNA) where: Base-Base interactions energy: -404.059 where: short stacking energy: -178.874 Base-Backbone interact. energy: -0.128 local terms energy: -169.680764 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -570.399314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.399314 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.048 local terms energy: -178.669991 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -525.955589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.955589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.955589 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -157.865 Base-Backbone interact. energy: 0.089 local terms energy: -147.753145 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -40.234 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: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -485.772499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.772499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.772499 (E_RNA) where: Base-Base interactions energy: -344.267 where: short stacking energy: -147.560 Base-Backbone interact. energy: 0.277 local terms energy: -141.783075 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -460.867883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.867883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.867883 (E_RNA) where: Base-Base interactions energy: -324.586 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.381 local terms energy: -135.900755 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -37.518 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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -409.681549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.681549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.681549 (E_RNA) where: Base-Base interactions energy: -266.682 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.825 local terms energy: -142.175239 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -361.950801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.950801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.950801 (E_RNA) where: Base-Base interactions energy: -244.843 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.619 local terms energy: -116.488300 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -320.973044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.973044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.973044 (E_RNA) where: Base-Base interactions energy: -197.288 where: short stacking energy: -98.345 Base-Backbone interact. energy: 1.391 local terms energy: -125.076040 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -596.153068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.153068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.153068 (E_RNA) where: Base-Base interactions energy: -414.379 where: short stacking energy: -183.672 Base-Backbone interact. energy: -0.078 local terms energy: -181.696000 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -584.596703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.596703 (E_RNA) where: Base-Base interactions energy: -409.980 where: short stacking energy: -179.072 Base-Backbone interact. energy: -0.068 local terms energy: -174.548394 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -21.075 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: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -567.306676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.306676 (E_RNA) where: Base-Base interactions energy: -398.689 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.053 local terms energy: -168.565045 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -554.928711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.928711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.928711 (E_RNA) where: Base-Base interactions energy: -393.461 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.890 local terms energy: -160.577506 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -19.962 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: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -537.069738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.069738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.069738 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.181 local terms energy: -156.508527 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -494.510479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.510479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.510479 (E_RNA) where: Base-Base interactions energy: -341.244 where: short stacking energy: -141.191 Base-Backbone interact. energy: -0.416 local terms energy: -152.850460 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -464.611321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.611321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.611321 (E_RNA) where: Base-Base interactions energy: -330.433 where: short stacking energy: -147.405 Base-Backbone interact. energy: -0.259 local terms energy: -133.919079 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -396.258813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.258813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.258813 (E_RNA) where: Base-Base interactions energy: -276.200 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.467 local terms energy: -119.591915 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -23.206 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: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -302.093226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.093226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.093226 (E_RNA) where: Base-Base interactions energy: -174.401 where: short stacking energy: -93.490 Base-Backbone interact. energy: -0.700 local terms energy: -126.991899 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -309.631004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.631004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.631004 (E_RNA) where: Base-Base interactions energy: -204.265 where: short stacking energy: -91.571 Base-Backbone interact. energy: -0.778 local terms energy: -104.588210 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -14.616 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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -596.700659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.700659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.700659 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -181.677 Base-Backbone interact. energy: -0.298 local terms energy: -175.261270 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -48.730 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: 44 Temperature: 0.950000 Total energy: -576.559046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.559046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559046 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -175.613 Base-Backbone interact. energy: -0.034 local terms energy: -170.628090 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -571.257072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.257072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.257072 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -171.924 Base-Backbone interact. energy: 0.576 local terms energy: -167.811747 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -556.416720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.416720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.416720 (E_RNA) where: Base-Base interactions energy: -392.808 where: short stacking energy: -160.399 Base-Backbone interact. energy: 0.620 local terms energy: -164.227918 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -514.956556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.956556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.956556 (E_RNA) where: Base-Base interactions energy: -356.660 where: short stacking energy: -142.091 Base-Backbone interact. energy: -0.625 local terms energy: -157.671221 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -464.065803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.065803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.065803 (E_RNA) where: Base-Base interactions energy: -318.646 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.364 local terms energy: -145.056033 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -457.396014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.396014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.396014 (E_RNA) where: Base-Base interactions energy: -328.739 where: short stacking energy: -141.374 Base-Backbone interact. energy: -0.363 local terms energy: -128.293920 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -411.077088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.077088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.077088 (E_RNA) where: Base-Base interactions energy: -274.048 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.781 local terms energy: -136.248206 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -24.268 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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -325.399968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.399968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.399968 (E_RNA) where: Base-Base interactions energy: -195.613 where: short stacking energy: -99.799 Base-Backbone interact. energy: -0.277 local terms energy: -129.510004 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -309.024894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.024894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.024894 (E_RNA) where: Base-Base interactions energy: -188.450 where: short stacking energy: -102.950 Base-Backbone interact. energy: -0.139 local terms energy: -120.435337 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -588.565604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.565604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565604 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -181.300 Base-Backbone interact. energy: -0.111 local terms energy: -174.490217 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -584.307425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307425 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -179.912 Base-Backbone interact. energy: -0.295 local terms energy: -172.304158 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -573.481356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.481356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481356 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.300 local terms energy: -181.046562 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -56.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -549.027943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.027943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.027943 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.271 local terms energy: -158.773795 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -520.141173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.141173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.141173 (E_RNA) where: Base-Base interactions energy: -365.039 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.492 local terms energy: -154.610295 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -492.300402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.300402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.300402 (E_RNA) where: Base-Base interactions energy: -342.672 where: short stacking energy: -151.363 Base-Backbone interact. energy: -1.332 local terms energy: -148.296226 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -32.786 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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -446.882956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.882956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.882956 (E_RNA) where: Base-Base interactions energy: -307.588 where: short stacking energy: -124.653 Base-Backbone interact. energy: 1.383 local terms energy: -140.677860 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -403.757213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.757213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.757213 (E_RNA) where: Base-Base interactions energy: -269.983 where: short stacking energy: -121.351 Base-Backbone interact. energy: 0.139 local terms energy: -133.912874 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -398.659261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.659261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.659261 (E_RNA) where: Base-Base interactions energy: -259.677 where: short stacking energy: -125.900 Base-Backbone interact. energy: 0.892 local terms energy: -139.873889 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.026 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: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -326.793824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.793824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.793824 (E_RNA) where: Base-Base interactions energy: -215.023 where: short stacking energy: -100.067 Base-Backbone interact. energy: -0.209 local terms energy: -111.562203 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -598.470056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.470056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.470056 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -189.568 Base-Backbone interact. energy: -0.138 local terms energy: -177.903520 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -51.692 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -590.107131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.107131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107131 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -174.700 Base-Backbone interact. energy: -1.063 local terms energy: -172.140504 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -579.547703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547703 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -178.808 Base-Backbone interact. energy: -0.183 local terms energy: -163.965022 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -18.480 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: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -554.001110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.001110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.001110 (E_RNA) where: Base-Base interactions energy: -380.166 where: short stacking energy: -168.269 Base-Backbone interact. energy: -2.087 local terms energy: -171.748287 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -504.001929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.001929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.001929 (E_RNA) where: Base-Base interactions energy: -344.574 where: short stacking energy: -147.342 Base-Backbone interact. energy: -1.366 local terms energy: -158.062375 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -499.758640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.758640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.758640 (E_RNA) where: Base-Base interactions energy: -347.493 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.753 local terms energy: -151.513179 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -451.168218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.168218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.168218 (E_RNA) where: Base-Base interactions energy: -307.984 where: short stacking energy: -128.232 Base-Backbone interact. energy: 1.060 local terms energy: -144.244595 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -401.773432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.773432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.773432 (E_RNA) where: Base-Base interactions energy: -275.062 where: short stacking energy: -127.994 Base-Backbone interact. energy: -0.479 local terms energy: -126.232561 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -343.171907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.171907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171907 (E_RNA) where: Base-Base interactions energy: -211.538 where: short stacking energy: -111.081 Base-Backbone interact. energy: -0.627 local terms energy: -131.007561 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -25.507 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: 46 Temperature: 1.350000 Total energy: -355.459604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.459604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.459604 (E_RNA) where: Base-Base interactions energy: -228.101 where: short stacking energy: -107.178 Base-Backbone interact. energy: -0.489 local terms energy: -126.870371 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -596.016570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.016570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.016570 (E_RNA) where: Base-Base interactions energy: -413.969 where: short stacking energy: -181.934 Base-Backbone interact. energy: -0.818 local terms energy: -181.228733 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -593.238123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.238123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.238123 (E_RNA) where: Base-Base interactions energy: -405.842 where: short stacking energy: -184.443 Base-Backbone interact. energy: -0.705 local terms energy: -186.691382 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -55.767 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: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -573.542573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.542573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542573 (E_RNA) where: Base-Base interactions energy: -395.701 where: short stacking energy: -173.412 Base-Backbone interact. energy: -0.029 local terms energy: -177.812533 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -561.721522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.721522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.721522 (E_RNA) where: Base-Base interactions energy: -391.526 where: short stacking energy: -161.275 Base-Backbone interact. energy: -1.421 local terms energy: -168.774312 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -499.608965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.608965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.608965 (E_RNA) where: Base-Base interactions energy: -347.352 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.102 local terms energy: -152.155226 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -494.785073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.785073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.785073 (E_RNA) where: Base-Base interactions energy: -349.641 where: short stacking energy: -135.876 Base-Backbone interact. energy: -0.586 local terms energy: -144.557611 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -443.975413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.975413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.975413 (E_RNA) where: Base-Base interactions energy: -314.715 where: short stacking energy: -135.135 Base-Backbone interact. energy: -0.222 local terms energy: -129.038373 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -29.308 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: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -369.732250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.732250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.732250 (E_RNA) where: Base-Base interactions energy: -243.020 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.285 local terms energy: -126.427421 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -390.489850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.489850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.489850 (E_RNA) where: Base-Base interactions energy: -261.959 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.562 local terms energy: -127.968995 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -329.288868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.288868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.288868 (E_RNA) where: Base-Base interactions energy: -219.420 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.535 local terms energy: -109.333547 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -598.678940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.678940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678940 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.059 local terms energy: -175.371266 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -580.320264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.320264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320264 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -182.918 Base-Backbone interact. energy: -0.032 local terms energy: -169.398760 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -579.716925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.716925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716925 (E_RNA) where: Base-Base interactions energy: -405.152 where: short stacking energy: -173.976 Base-Backbone interact. energy: -0.117 local terms energy: -174.447868 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -576.760373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.760373 (E_RNA) where: Base-Base interactions energy: -409.123 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.088 local terms energy: -167.549110 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -48.518 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: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -509.767062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.767062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.767062 (E_RNA) where: Base-Base interactions energy: -365.528 where: short stacking energy: -140.590 Base-Backbone interact. energy: -1.512 local terms energy: -142.727242 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -472.556107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.556107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.556107 (E_RNA) where: Base-Base interactions energy: -341.786 where: short stacking energy: -135.524 Base-Backbone interact. energy: -1.429 local terms energy: -129.341866 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -471.046274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.046274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.046274 (E_RNA) where: Base-Base interactions energy: -333.930 where: short stacking energy: -145.731 Base-Backbone interact. energy: -0.288 local terms energy: -136.829134 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -390.623659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.623659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.623659 (E_RNA) where: Base-Base interactions energy: -255.711 where: short stacking energy: -124.994 Base-Backbone interact. energy: -0.102 local terms energy: -134.811573 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -25.440 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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -409.606792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.606792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.606792 (E_RNA) where: Base-Base interactions energy: -268.682 where: short stacking energy: -125.823 Base-Backbone interact. energy: -0.331 local terms energy: -140.593766 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -337.641372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.641372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.641372 (E_RNA) where: Base-Base interactions energy: -217.533 where: short stacking energy: -101.811 Base-Backbone interact. energy: -0.989 local terms energy: -119.119072 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -599.175835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.175835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.175835 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -184.251 Base-Backbone interact. energy: -0.057 local terms energy: -177.795468 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -21.484 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -591.729239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.729239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729239 (E_RNA) where: Base-Base interactions energy: -409.575 where: short stacking energy: -178.942 Base-Backbone interact. energy: -0.149 local terms energy: -182.005056 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -558.679813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.679813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.679813 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.629 local terms energy: -161.976167 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -41.903 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -576.865919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.865919 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -183.851 Base-Backbone interact. energy: -0.019 local terms energy: -158.776140 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -21.275 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -494.732171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.732171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.732171 (E_RNA) where: Base-Base interactions energy: -358.929 where: short stacking energy: -145.679 Base-Backbone interact. energy: -2.072 local terms energy: -133.731831 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -492.544245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.544245 (E_RNA) where: Base-Base interactions energy: -368.383 where: short stacking energy: -133.549 Base-Backbone interact. energy: 2.427 local terms energy: -126.588072 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -488.660068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.660068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.660068 (E_RNA) where: Base-Base interactions energy: -344.642 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.426 local terms energy: -143.592777 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -411.801816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.801816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.801816 (E_RNA) where: Base-Base interactions energy: -277.423 where: short stacking energy: -134.958 Base-Backbone interact. energy: -0.817 local terms energy: -133.561504 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -364.053390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.053390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.053390 (E_RNA) where: Base-Base interactions energy: -234.766 where: short stacking energy: -104.669 Base-Backbone interact. energy: -1.204 local terms energy: -128.084045 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -27.044 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -319.208457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.208457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.208457 (E_RNA) where: Base-Base interactions energy: -214.116 where: short stacking energy: -91.832 Base-Backbone interact. energy: 0.772 local terms energy: -105.864889 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -596.418177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.418177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.418177 (E_RNA) where: Base-Base interactions energy: -409.378 where: short stacking energy: -179.681 Base-Backbone interact. energy: -0.154 local terms energy: -186.886238 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -593.698398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.698398 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.309 local terms energy: -172.783947 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -575.800853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800853 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -186.337 Base-Backbone interact. energy: -0.299 local terms energy: -164.945247 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -53.842 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: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -563.994805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.994805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994805 (E_RNA) where: Base-Base interactions energy: -390.488 where: short stacking energy: -174.747 Base-Backbone interact. energy: 1.082 local terms energy: -174.588590 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -495.921985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.921985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.921985 (E_RNA) where: Base-Base interactions energy: -362.454 where: short stacking energy: -132.312 Base-Backbone interact. energy: 2.700 local terms energy: -136.168156 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -29.318 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: 50 Temperature: 1.150000 Total energy: -509.320068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.320068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.320068 (E_RNA) where: Base-Base interactions energy: -361.437 where: short stacking energy: -146.297 Base-Backbone interact. energy: 0.254 local terms energy: -148.137158 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -433.151480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.151480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.151480 (E_RNA) where: Base-Base interactions energy: -292.225 where: short stacking energy: -135.607 Base-Backbone interact. energy: 0.526 local terms energy: -141.452825 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -36.049 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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -473.822745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.822745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.822745 (E_RNA) where: Base-Base interactions energy: -326.619 where: short stacking energy: -139.696 Base-Backbone interact. energy: -0.023 local terms energy: -147.181057 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -39.288 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -358.731754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.731754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.731754 (E_RNA) where: Base-Base interactions energy: -234.642 where: short stacking energy: -121.471 Base-Backbone interact. energy: -0.941 local terms energy: -123.148486 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -30.316 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: 50 Temperature: 1.350000 Total energy: -306.426441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.426441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.426441 (E_RNA) where: Base-Base interactions energy: -200.230 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.834 local terms energy: -105.362025 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -13.098 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -586.511703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.511703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.511703 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -182.072 Base-Backbone interact. energy: -1.076 local terms energy: -176.122792 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -590.691838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691838 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.010 local terms energy: -185.327275 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -22.459 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -581.109238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.109238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.109238 (E_RNA) where: Base-Base interactions energy: -405.377 where: short stacking energy: -177.222 Base-Backbone interact. energy: -0.008 local terms energy: -175.724269 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -526.632873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.632873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.632873 (E_RNA) where: Base-Base interactions energy: -373.233 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.740 local terms energy: -152.659526 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.992 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: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -541.716025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.716025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.716025 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -166.161 Base-Backbone interact. energy: 0.577 local terms energy: -155.409036 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -44.200 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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -497.877096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.877096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.877096 (E_RNA) where: Base-Base interactions energy: -350.062 where: short stacking energy: -147.102 Base-Backbone interact. energy: -1.181 local terms energy: -146.633603 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -433.365419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.365419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.365419 (E_RNA) where: Base-Base interactions energy: -306.354 where: short stacking energy: -127.613 Base-Backbone interact. energy: -1.171 local terms energy: -125.840722 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -445.283234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.283234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.283234 (E_RNA) where: Base-Base interactions energy: -307.751 where: short stacking energy: -128.394 Base-Backbone interact. energy: -0.650 local terms energy: -136.882073 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -333.521322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.521322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.521322 (E_RNA) where: Base-Base interactions energy: -217.805 where: short stacking energy: -100.134 Base-Backbone interact. energy: -0.447 local terms energy: -115.269939 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -311.562491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.562491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.562491 (E_RNA) where: Base-Base interactions energy: -197.339 where: short stacking energy: -96.897 Base-Backbone interact. energy: 1.693 local terms energy: -115.917261 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -9.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -608.793595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.793595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.793595 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -192.525 Base-Backbone interact. energy: -1.306 local terms energy: -176.936561 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -578.037214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.037214 (E_RNA) where: Base-Base interactions energy: -400.788 where: short stacking energy: -179.050 Base-Backbone interact. energy: 0.625 local terms energy: -177.874301 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.659 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: 52 Temperature: 1.000000 Total energy: -579.227085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.227085 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -184.291 Base-Backbone interact. energy: -0.824 local terms energy: -175.646181 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -23.665 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: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -541.093746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.093746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.093746 (E_RNA) where: Base-Base interactions energy: -378.733 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.819 local terms energy: -161.541310 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -39.405 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -553.575166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.575166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.575166 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -163.234 Base-Backbone interact. energy: 0.257 local terms energy: -161.840872 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -489.342104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.342104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.342104 (E_RNA) where: Base-Base interactions energy: -329.784 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.691 local terms energy: -158.867026 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -42.085 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: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -473.087962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.087962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.087962 (E_RNA) where: Base-Base interactions energy: -326.595 where: short stacking energy: -146.558 Base-Backbone interact. energy: -0.609 local terms energy: -145.883898 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -415.149775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.149775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.149775 (E_RNA) where: Base-Base interactions energy: -285.575 where: short stacking energy: -126.330 Base-Backbone interact. energy: 2.713 local terms energy: -132.287253 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -330.375782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.375782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.375782 (E_RNA) where: Base-Base interactions energy: -229.842 where: short stacking energy: -97.697 Base-Backbone interact. energy: -1.011 local terms energy: -99.522316 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -313.836454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.836454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.836454 (E_RNA) where: Base-Base interactions energy: -203.557 where: short stacking energy: -102.324 Base-Backbone interact. energy: -2.604 local terms energy: -107.676187 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -19.637 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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -606.208871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.208871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.208871 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -183.112 Base-Backbone interact. energy: -0.131 local terms energy: -180.502388 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -54.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -596.440772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.440772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440772 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -185.017 Base-Backbone interact. energy: -0.131 local terms energy: -174.921932 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -555.555083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555083 (E_RNA) where: Base-Base interactions energy: -389.158 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.251 local terms energy: -166.145550 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -555.936709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.936709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.936709 (E_RNA) where: Base-Base interactions energy: -400.318 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.028 local terms energy: -155.590990 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -45.689 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: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -516.390581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.390581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.390581 (E_RNA) where: Base-Base interactions energy: -360.044 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.423 local terms energy: -155.923484 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -40.711 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: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -491.826373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.826373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.826373 (E_RNA) where: Base-Base interactions energy: -339.947 where: short stacking energy: -154.414 Base-Backbone interact. energy: 1.269 local terms energy: -153.148265 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -462.204840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.204840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.204840 (E_RNA) where: Base-Base interactions energy: -315.078 where: short stacking energy: -135.000 Base-Backbone interact. energy: -1.334 local terms energy: -145.793240 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -406.973677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.973677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.973677 (E_RNA) where: Base-Base interactions energy: -294.256 where: short stacking energy: -133.718 Base-Backbone interact. energy: 4.098 local terms energy: -116.816231 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -332.270074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.270074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.270074 (E_RNA) where: Base-Base interactions energy: -222.059 where: short stacking energy: -95.231 Base-Backbone interact. energy: -0.242 local terms energy: -109.969413 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -331.080183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.080183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.080183 (E_RNA) where: Base-Base interactions energy: -222.229 where: short stacking energy: -88.289 Base-Backbone interact. energy: 1.735 local terms energy: -110.586507 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -620.017309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.017309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.017309 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -193.369 Base-Backbone interact. energy: -1.385 local terms energy: -183.804271 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -582.126618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.126618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.126618 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -175.069 Base-Backbone interact. energy: -0.658 local terms energy: -173.873998 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -54.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -567.991588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.991588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991588 (E_RNA) where: Base-Base interactions energy: -393.972 where: short stacking energy: -169.612 Base-Backbone interact. energy: -2.357 local terms energy: -171.662798 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -541.812451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.812451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.812451 (E_RNA) where: Base-Base interactions energy: -388.870 where: short stacking energy: -157.904 Base-Backbone interact. energy: 1.654 local terms energy: -154.596606 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -495.756724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.756724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.756724 (E_RNA) where: Base-Base interactions energy: -349.653 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.303 local terms energy: -145.800767 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.334 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: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -527.188811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.188811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.188811 (E_RNA) where: Base-Base interactions energy: -378.675 where: short stacking energy: -154.931 Base-Backbone interact. energy: 1.080 local terms energy: -149.593501 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -41.017 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -447.577863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.577863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.577863 (E_RNA) where: Base-Base interactions energy: -296.732 where: short stacking energy: -120.811 Base-Backbone interact. energy: -2.541 local terms energy: -148.304358 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -404.522978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.522978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.522978 (E_RNA) where: Base-Base interactions energy: -263.184 where: short stacking energy: -128.470 Base-Backbone interact. energy: 1.212 local terms energy: -142.551015 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -349.467220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.467220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.467220 (E_RNA) where: Base-Base interactions energy: -237.085 where: short stacking energy: -119.071 Base-Backbone interact. energy: -0.133 local terms energy: -112.249023 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -286.596502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.596502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.596502 (E_RNA) where: Base-Base interactions energy: -186.087 where: short stacking energy: -79.654 Base-Backbone interact. energy: 1.918 local terms energy: -102.427856 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -597.839443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.839443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.839443 (E_RNA) where: Base-Base interactions energy: -417.924 where: short stacking energy: -184.289 Base-Backbone interact. energy: -0.996 local terms energy: -178.919827 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -574.274887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.274887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274887 (E_RNA) where: Base-Base interactions energy: -411.696 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.430 local terms energy: -162.148289 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -577.050047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050047 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.391 local terms energy: -170.001984 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -554.526959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.526959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526959 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -170.515 Base-Backbone interact. energy: 0.845 local terms energy: -168.420598 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -45.530 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: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -498.356346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.356346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.356346 (E_RNA) where: Base-Base interactions energy: -349.698 where: short stacking energy: -147.683 Base-Backbone interact. energy: -1.224 local terms energy: -147.435061 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -507.277052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.277052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.277052 (E_RNA) where: Base-Base interactions energy: -352.790 where: short stacking energy: -147.130 Base-Backbone interact. energy: 0.463 local terms energy: -154.950139 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -454.012342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.012342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.012342 (E_RNA) where: Base-Base interactions energy: -309.352 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.776 local terms energy: -143.884563 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -17.879 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: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -402.950707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.950707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.950707 (E_RNA) where: Base-Base interactions energy: -268.032 where: short stacking energy: -120.286 Base-Backbone interact. energy: 0.059 local terms energy: -134.978234 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -327.562109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.562109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.562109 (E_RNA) where: Base-Base interactions energy: -215.744 where: short stacking energy: -96.303 Base-Backbone interact. energy: -0.274 local terms energy: -111.543918 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -286.967116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.967116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.967116 (E_RNA) where: Base-Base interactions energy: -183.258 where: short stacking energy: -87.352 Base-Backbone interact. energy: 0.147 local terms energy: -103.856009 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -584.515509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.515509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515509 (E_RNA) where: Base-Base interactions energy: -404.964 where: short stacking energy: -176.525 Base-Backbone interact. energy: -0.576 local terms energy: -178.975376 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -595.913662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913662 (E_RNA) where: Base-Base interactions energy: -415.426 where: short stacking energy: -175.768 Base-Backbone interact. energy: -1.649 local terms energy: -178.839071 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -48.731 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -580.008454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.008454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.008454 (E_RNA) where: Base-Base interactions energy: -409.556 where: short stacking energy: -187.116 Base-Backbone interact. energy: -0.020 local terms energy: -170.432632 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -551.377974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.377974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377974 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -163.127 Base-Backbone interact. energy: -1.726 local terms energy: -165.091253 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.668 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -492.836672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.836672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.836672 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -148.682 Base-Backbone interact. energy: 1.744 local terms energy: -131.804063 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -496.825263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.825263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.825263 (E_RNA) where: Base-Base interactions energy: -347.590 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.190 local terms energy: -149.044567 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -452.910337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.910337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.910337 (E_RNA) where: Base-Base interactions energy: -308.085 where: short stacking energy: -145.307 Base-Backbone interact. energy: 0.450 local terms energy: -145.275716 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -41.274 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: 56 Temperature: 1.250000 Total energy: -399.517615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.517615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.517615 (E_RNA) where: Base-Base interactions energy: -257.651 where: short stacking energy: -115.021 Base-Backbone interact. energy: 0.553 local terms energy: -142.419416 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -19.909 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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -295.996629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.996629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.996629 (E_RNA) where: Base-Base interactions energy: -178.142 where: short stacking energy: -91.703 Base-Backbone interact. energy: -0.459 local terms energy: -117.395328 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -309.610344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.610344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.610344 (E_RNA) where: Base-Base interactions energy: -203.621 where: short stacking energy: -92.890 Base-Backbone interact. energy: -0.272 local terms energy: -105.717366 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -583.146940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.146940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.146940 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -181.109 Base-Backbone interact. energy: -0.164 local terms energy: -177.053014 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -591.107038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.107038 (E_RNA) where: Base-Base interactions energy: -417.727 where: short stacking energy: -178.232 Base-Backbone interact. energy: 1.621 local terms energy: -175.001144 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -572.602735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.602735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602735 (E_RNA) where: Base-Base interactions energy: -399.744 where: short stacking energy: -179.059 Base-Backbone interact. energy: -0.344 local terms energy: -172.514872 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -563.094273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.094273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.094273 (E_RNA) where: Base-Base interactions energy: -390.699 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.110 local terms energy: -172.285951 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -527.889272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.889272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.889272 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -160.619 Base-Backbone interact. energy: -1.012 local terms energy: -151.580335 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -493.027275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.027275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.027275 (E_RNA) where: Base-Base interactions energy: -342.857 where: short stacking energy: -142.177 Base-Backbone interact. energy: -0.355 local terms energy: -149.815990 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -445.612700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.612700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.612700 (E_RNA) where: Base-Base interactions energy: -308.783 where: short stacking energy: -138.530 Base-Backbone interact. energy: -0.265 local terms energy: -136.564324 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -410.275657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.275657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.275657 (E_RNA) where: Base-Base interactions energy: -272.068 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.655 local terms energy: -137.552870 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -28.389 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: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -324.206557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.206557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.206557 (E_RNA) where: Base-Base interactions energy: -205.558 where: short stacking energy: -95.305 Base-Backbone interact. energy: -0.315 local terms energy: -118.333613 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -15.960 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: 57 Temperature: 1.350000 Total energy: -306.410006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.410006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.410006 (E_RNA) where: Base-Base interactions energy: -201.063 where: short stacking energy: -90.750 Base-Backbone interact. energy: 7.584 local terms energy: -112.930691 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -13.758 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -603.970848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.970848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.970848 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -187.378 Base-Backbone interact. energy: -0.058 local terms energy: -182.287749 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -574.674444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.674444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.674444 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -176.910 Base-Backbone interact. energy: -0.511 local terms energy: -171.832212 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -567.577739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577739 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -161.947 Base-Backbone interact. energy: 0.645 local terms energy: -169.461747 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -555.913128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.913128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.913128 (E_RNA) where: Base-Base interactions energy: -383.454 where: short stacking energy: -178.388 Base-Backbone interact. energy: -1.112 local terms energy: -171.347643 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -515.708306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.708306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.708306 (E_RNA) where: Base-Base interactions energy: -359.483 where: short stacking energy: -155.984 Base-Backbone interact. energy: 1.327 local terms energy: -157.552735 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -488.338373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.338373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.338373 (E_RNA) where: Base-Base interactions energy: -336.477 where: short stacking energy: -141.327 Base-Backbone interact. energy: -0.080 local terms energy: -151.781020 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -36.980 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -459.281888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.281888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.281888 (E_RNA) where: Base-Base interactions energy: -314.829 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.254 local terms energy: -144.198877 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -16.198 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: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -414.586809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.586809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.586809 (E_RNA) where: Base-Base interactions energy: -277.214 where: short stacking energy: -115.451 Base-Backbone interact. energy: -0.275 local terms energy: -137.097913 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -335.938019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.938019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.938019 (E_RNA) where: Base-Base interactions energy: -209.984 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.782 local terms energy: -125.171224 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -299.901705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.901705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.901705 (E_RNA) where: Base-Base interactions energy: -174.912 where: short stacking energy: -79.632 Base-Backbone interact. energy: -0.048 local terms energy: -124.940850 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -15.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -600.168927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.168927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.168927 (E_RNA) where: Base-Base interactions energy: -420.335 where: short stacking energy: -187.354 Base-Backbone interact. energy: -0.002 local terms energy: -179.832110 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.446 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -570.462333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.462333 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.761 local terms energy: -166.916058 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -580.162458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.162458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.162458 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -169.508 Base-Backbone interact. energy: 0.266 local terms energy: -168.179934 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -574.232729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.232729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.232729 (E_RNA) where: Base-Base interactions energy: -400.511 where: short stacking energy: -175.707 Base-Backbone interact. energy: -0.830 local terms energy: -172.891504 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -509.941188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.941188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.941188 (E_RNA) where: Base-Base interactions energy: -358.324 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.421 local terms energy: -151.196605 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -46.053 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -491.238164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.238164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.238164 (E_RNA) where: Base-Base interactions energy: -338.875 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.138 local terms energy: -152.224506 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -38.294 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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -451.549996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.549996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.549996 (E_RNA) where: Base-Base interactions energy: -298.400 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.297 local terms energy: -152.852817 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -21.375 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: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -391.087159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.087159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.087159 (E_RNA) where: Base-Base interactions energy: -278.442 where: short stacking energy: -121.270 Base-Backbone interact. energy: 0.011 local terms energy: -112.656263 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -21.937 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: 59 Temperature: 1.300000 Total energy: -336.559726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.559726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559726 (E_RNA) where: Base-Base interactions energy: -213.632 where: short stacking energy: -103.067 Base-Backbone interact. energy: 0.206 local terms energy: -123.133067 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -332.690185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.690185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.690185 (E_RNA) where: Base-Base interactions energy: -224.171 where: short stacking energy: -112.035 Base-Backbone interact. energy: -0.380 local terms energy: -108.139552 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -605.266284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.266284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266284 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -186.564 Base-Backbone interact. energy: -1.255 local terms energy: -170.741925 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.826 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: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -583.794752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.794752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.794752 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.003 local terms energy: -179.582806 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -568.846725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.846725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.846725 (E_RNA) where: Base-Base interactions energy: -401.647 where: short stacking energy: -187.733 Base-Backbone interact. energy: -0.129 local terms energy: -167.071377 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -21.286 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -565.140472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.140472 (E_RNA) where: Base-Base interactions energy: -390.903 where: short stacking energy: -176.891 Base-Backbone interact. energy: -0.077 local terms energy: -174.160123 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -18.120 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: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -500.128135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.128135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.128135 (E_RNA) where: Base-Base interactions energy: -338.660 where: short stacking energy: -147.854 Base-Backbone interact. energy: -1.807 local terms energy: -159.661175 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -487.654513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.654513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.654513 (E_RNA) where: Base-Base interactions energy: -337.714 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.030 local terms energy: -149.910499 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -35.568 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -446.076507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.076507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.076507 (E_RNA) where: Base-Base interactions energy: -300.208 where: short stacking energy: -135.691 Base-Backbone interact. energy: -0.177 local terms energy: -145.691523 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -396.925127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.925127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.925127 (E_RNA) where: Base-Base interactions energy: -268.391 where: short stacking energy: -110.906 Base-Backbone interact. energy: -1.600 local terms energy: -126.934339 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -345.891667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.891667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.891667 (E_RNA) where: Base-Base interactions energy: -225.286 where: short stacking energy: -100.263 Base-Backbone interact. energy: 0.350 local terms energy: -120.955685 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -15.822 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: 60 Temperature: 1.350000 Total energy: -348.759894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.759894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.759894 (E_RNA) where: Base-Base interactions energy: -242.887 where: short stacking energy: -99.674 Base-Backbone interact. energy: -0.120 local terms energy: -105.752860 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -601.694173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.694173 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -182.531 Base-Backbone interact. energy: -0.095 local terms energy: -173.844366 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -581.177907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.177907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177907 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -185.975 Base-Backbone interact. energy: -0.019 local terms energy: -166.514772 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -568.789114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.789114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.789114 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -183.298 Base-Backbone interact. energy: -1.140 local terms energy: -165.256248 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -566.030093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.030093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.030093 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.330 local terms energy: -167.579675 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -515.417783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.417783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.417783 (E_RNA) where: Base-Base interactions energy: -372.506 where: short stacking energy: -159.869 Base-Backbone interact. energy: 0.758 local terms energy: -143.669423 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -485.168508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.168508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.168508 (E_RNA) where: Base-Base interactions energy: -337.671 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.228 local terms energy: -147.269018 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -38.912 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -450.631519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.631519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.631519 (E_RNA) where: Base-Base interactions energy: -306.979 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.063 local terms energy: -143.589554 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -402.440876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.440876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.440876 (E_RNA) where: Base-Base interactions energy: -269.561 where: short stacking energy: -117.781 Base-Backbone interact. energy: -0.531 local terms energy: -132.348761 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -321.521615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.521615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.521615 (E_RNA) where: Base-Base interactions energy: -196.481 where: short stacking energy: -102.985 Base-Backbone interact. energy: -0.229 local terms energy: -124.811052 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -337.694072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.694072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.694072 (E_RNA) where: Base-Base interactions energy: -224.759 where: short stacking energy: -106.207 Base-Backbone interact. energy: -0.463 local terms energy: -112.471475 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -18.401 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: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -596.341246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.341246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.341246 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -196.875 Base-Backbone interact. energy: 1.027 local terms energy: -172.417186 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -575.360779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.360779 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -183.036 Base-Backbone interact. energy: -1.505 local terms energy: -169.965568 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.359 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: 62 Temperature: 1.000000 Total energy: -580.917051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.917051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917051 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -178.703 Base-Backbone interact. energy: -0.121 local terms energy: -176.759645 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -557.048564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.048564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.048564 (E_RNA) where: Base-Base interactions energy: -395.094 where: short stacking energy: -172.804 Base-Backbone interact. energy: -1.563 local terms energy: -160.391059 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -508.033375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.033375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.033375 (E_RNA) where: Base-Base interactions energy: -351.857 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.632 local terms energy: -155.544341 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -483.055200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.055200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.055200 (E_RNA) where: Base-Base interactions energy: -342.918 where: short stacking energy: -150.999 Base-Backbone interact. energy: -1.406 local terms energy: -138.731043 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -408.339096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.339096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.339096 (E_RNA) where: Base-Base interactions energy: -280.579 where: short stacking energy: -125.753 Base-Backbone interact. energy: -0.158 local terms energy: -127.601872 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -442.820210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.820210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.820210 (E_RNA) where: Base-Base interactions energy: -292.674 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.351 local terms energy: -149.795685 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -300.406056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.406056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.406056 (E_RNA) where: Base-Base interactions energy: -184.071 where: short stacking energy: -90.343 Base-Backbone interact. energy: -0.483 local terms energy: -115.851478 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -8.524 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -332.826601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.826601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.826601 (E_RNA) where: Base-Base interactions energy: -220.325 where: short stacking energy: -108.588 Base-Backbone interact. energy: 4.263 local terms energy: -116.764633 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -601.571688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.571688 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -177.162 Base-Backbone interact. energy: -0.298 local terms energy: -178.703176 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -584.654350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.654350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.654350 (E_RNA) where: Base-Base interactions energy: -407.346 where: short stacking energy: -189.749 Base-Backbone interact. energy: -0.814 local terms energy: -176.493977 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -54.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -573.194701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.194701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194701 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -177.695 Base-Backbone interact. energy: -0.108 local terms energy: -171.553736 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -560.243701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243701 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -176.563 Base-Backbone interact. energy: -0.022 local terms energy: -163.929224 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -22.345 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -504.687525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.687525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.687525 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.472 local terms energy: -155.047466 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -41.848 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -486.087831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.087831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.087831 (E_RNA) where: Base-Base interactions energy: -352.511 where: short stacking energy: -131.850 Base-Backbone interact. energy: -0.399 local terms energy: -133.178395 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -28.192 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: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -421.985410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.985410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.985410 (E_RNA) where: Base-Base interactions energy: -272.081 where: short stacking energy: -118.264 Base-Backbone interact. energy: -0.507 local terms energy: -149.397325 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -396.162783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.162783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.162783 (E_RNA) where: Base-Base interactions energy: -267.613 where: short stacking energy: -121.399 Base-Backbone interact. energy: -1.597 local terms energy: -126.952075 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -367.676075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.676075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.676075 (E_RNA) where: Base-Base interactions energy: -253.874 where: short stacking energy: -104.525 Base-Backbone interact. energy: -0.422 local terms energy: -113.380479 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -344.201598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.201598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.201598 (E_RNA) where: Base-Base interactions energy: -217.247 where: short stacking energy: -95.949 Base-Backbone interact. energy: 0.703 local terms energy: -127.657817 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -607.691894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.691894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.691894 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -188.592 Base-Backbone interact. energy: -0.179 local terms energy: -175.568308 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -53.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -582.922403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.922403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.922403 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -184.472 Base-Backbone interact. energy: -1.649 local terms energy: -181.784722 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -57.626 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: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -577.056328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.056328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.056328 (E_RNA) where: Base-Base interactions energy: -395.434 where: short stacking energy: -176.986 Base-Backbone interact. energy: -0.007 local terms energy: -181.615158 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -23.711 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: 64 Temperature: 1.050000 Total energy: -560.794207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.794207 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -176.076 Base-Backbone interact. energy: -0.120 local terms energy: -170.761661 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -502.363163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.363163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.363163 (E_RNA) where: Base-Base interactions energy: -367.571 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.919 local terms energy: -133.873102 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -508.094855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.094855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.094855 (E_RNA) where: Base-Base interactions energy: -348.275 where: short stacking energy: -145.678 Base-Backbone interact. energy: 0.923 local terms energy: -160.743687 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -40.852 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: 64 Temperature: 1.200000 Total energy: -418.427688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.427688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.427688 (E_RNA) where: Base-Base interactions energy: -286.281 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.264 local terms energy: -131.881919 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -411.242027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.242027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.242027 (E_RNA) where: Base-Base interactions energy: -274.722 where: short stacking energy: -129.234 Base-Backbone interact. energy: 0.718 local terms energy: -137.238034 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -351.726122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.726122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.726122 (E_RNA) where: Base-Base interactions energy: -230.256 where: short stacking energy: -90.861 Base-Backbone interact. energy: -0.671 local terms energy: -120.798578 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -406.621232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.621232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.621232 (E_RNA) where: Base-Base interactions energy: -288.360 where: short stacking energy: -124.059 Base-Backbone interact. energy: -0.429 local terms energy: -117.832279 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -616.017737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.017737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.017737 (E_RNA) where: Base-Base interactions energy: -445.764 where: short stacking energy: -195.791 Base-Backbone interact. energy: -1.116 local terms energy: -169.138173 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -591.357387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.357387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357387 (E_RNA) where: Base-Base interactions energy: -415.550 where: short stacking energy: -194.800 Base-Backbone interact. energy: -0.817 local terms energy: -174.990561 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -582.870657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870657 (E_RNA) where: Base-Base interactions energy: -412.523 where: short stacking energy: -183.866 Base-Backbone interact. energy: -0.116 local terms energy: -170.231535 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -569.010578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.010578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010578 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.748 local terms energy: -165.603077 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -502.250271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.250271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.250271 (E_RNA) where: Base-Base interactions energy: -352.177 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.253 local terms energy: -149.820216 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -15.553 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: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -494.457178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.457178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.457178 (E_RNA) where: Base-Base interactions energy: -339.528 where: short stacking energy: -139.721 Base-Backbone interact. energy: -0.020 local terms energy: -154.909440 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -431.367266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.367266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.367266 (E_RNA) where: Base-Base interactions energy: -295.262 where: short stacking energy: -126.738 Base-Backbone interact. energy: -0.070 local terms energy: -136.035778 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -17.205 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -436.267702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.267702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.267702 (E_RNA) where: Base-Base interactions energy: -300.509 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.134 local terms energy: -135.624887 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -334.501579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.501579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.501579 (E_RNA) where: Base-Base interactions energy: -212.948 where: short stacking energy: -99.815 Base-Backbone interact. energy: -1.042 local terms energy: -120.512278 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -435.565537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.565537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.565537 (E_RNA) where: Base-Base interactions energy: -300.424 where: short stacking energy: -123.658 Base-Backbone interact. energy: -1.332 local terms energy: -133.810079 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -603.375354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.375354 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -182.077 Base-Backbone interact. energy: 1.512 local terms energy: -177.261184 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -30.157 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: 66 Temperature: 0.950000 Total energy: -586.344490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.344490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.344490 (E_RNA) where: Base-Base interactions energy: -403.315 where: short stacking energy: -186.285 Base-Backbone interact. energy: -1.522 local terms energy: -181.507324 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -568.670179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.670179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.670179 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.124 local terms energy: -169.365936 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -563.061315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061315 (E_RNA) where: Base-Base interactions energy: -393.555 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.338 local terms energy: -169.168095 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -510.248005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.248005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.248005 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -163.380 Base-Backbone interact. energy: -1.002 local terms energy: -146.867371 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -497.015171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.015171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.015171 (E_RNA) where: Base-Base interactions energy: -344.261 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.543 local terms energy: -152.211552 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -452.497180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.497180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.497180 (E_RNA) where: Base-Base interactions energy: -301.225 where: short stacking energy: -125.980 Base-Backbone interact. energy: 0.737 local terms energy: -152.008637 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -435.382815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.382815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.382815 (E_RNA) where: Base-Base interactions energy: -295.189 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.680 local terms energy: -139.513621 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -442.206090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.206090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.206090 (E_RNA) where: Base-Base interactions energy: -301.311 where: short stacking energy: -119.511 Base-Backbone interact. energy: -0.304 local terms energy: -140.591119 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -27.904 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: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -331.343136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.343136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.343136 (E_RNA) where: Base-Base interactions energy: -204.496 where: short stacking energy: -99.452 Base-Backbone interact. energy: -0.261 local terms energy: -126.586071 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -602.944300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.944300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.944300 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -189.272 Base-Backbone interact. energy: -0.038 local terms energy: -174.879939 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -585.647664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.647664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647664 (E_RNA) where: Base-Base interactions energy: -408.363 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.722 local terms energy: -176.562645 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -23.979 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -571.763198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.763198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763198 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -181.367 Base-Backbone interact. energy: -0.390 local terms energy: -171.991802 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -555.265759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.265759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.265759 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -173.445 Base-Backbone interact. energy: 0.717 local terms energy: -161.793399 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -500.888482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.888482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.888482 (E_RNA) where: Base-Base interactions energy: -340.597 where: short stacking energy: -140.290 Base-Backbone interact. energy: -1.307 local terms energy: -158.984274 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -504.235668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.235668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.235668 (E_RNA) where: Base-Base interactions energy: -347.284 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.149 local terms energy: -156.802030 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -453.863892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.863892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.863892 (E_RNA) where: Base-Base interactions energy: -301.455 where: short stacking energy: -127.382 Base-Backbone interact. energy: -0.703 local terms energy: -151.706108 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.452 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: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -405.874063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.874063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.874063 (E_RNA) where: Base-Base interactions energy: -278.064 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.584 local terms energy: -127.225131 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -436.500944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.500944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.500944 (E_RNA) where: Base-Base interactions energy: -286.641 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.967 local terms energy: -148.892410 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -313.659514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.659514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.659514 (E_RNA) where: Base-Base interactions energy: -215.215 where: short stacking energy: -88.045 Base-Backbone interact. energy: -0.432 local terms energy: -98.012568 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -601.426589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.426589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.426589 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -188.496 Base-Backbone interact. energy: 0.857 local terms energy: -182.814749 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -592.576285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.576285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.576285 (E_RNA) where: Base-Base interactions energy: -411.126 where: short stacking energy: -181.265 Base-Backbone interact. energy: -0.060 local terms energy: -181.390256 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -569.309527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.309527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.309527 (E_RNA) where: Base-Base interactions energy: -400.217 where: short stacking energy: -176.074 Base-Backbone interact. energy: -0.347 local terms energy: -168.745330 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -24.563 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: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -568.375119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375119 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -179.510 Base-Backbone interact. energy: -0.021 local terms energy: -168.852323 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -529.177920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.177920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.177920 (E_RNA) where: Base-Base interactions energy: -371.944 where: short stacking energy: -150.260 Base-Backbone interact. energy: -1.012 local terms energy: -156.221892 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -484.556871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.556871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.556871 (E_RNA) where: Base-Base interactions energy: -346.283 where: short stacking energy: -142.920 Base-Backbone interact. energy: -1.220 local terms energy: -137.054129 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -464.639597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.639597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.639597 (E_RNA) where: Base-Base interactions energy: -326.076 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.290 local terms energy: -138.273584 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -452.069861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.069861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.069861 (E_RNA) where: Base-Base interactions energy: -297.436 where: short stacking energy: -139.539 Base-Backbone interact. energy: -1.299 local terms energy: -153.334898 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -453.349640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.349640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.349640 (E_RNA) where: Base-Base interactions energy: -313.699 where: short stacking energy: -136.181 Base-Backbone interact. energy: 2.363 local terms energy: -142.012783 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -323.136722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.136722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.136722 (E_RNA) where: Base-Base interactions energy: -205.413 where: short stacking energy: -99.044 Base-Backbone interact. energy: -0.225 local terms energy: -117.499079 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -16.239 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: 69 Temperature: 0.900000 Total energy: -591.905004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.905004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.905004 (E_RNA) where: Base-Base interactions energy: -409.626 where: short stacking energy: -180.736 Base-Backbone interact. energy: -0.530 local terms energy: -181.748691 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -581.623388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.623388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.623388 (E_RNA) where: Base-Base interactions energy: -402.025 where: short stacking energy: -182.456 Base-Backbone interact. energy: -0.121 local terms energy: -179.476638 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -574.859031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.859031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.859031 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -177.971 Base-Backbone interact. energy: -0.259 local terms energy: -168.068996 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -513.777674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.777674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.777674 (E_RNA) where: Base-Base interactions energy: -364.042 where: short stacking energy: -160.985 Base-Backbone interact. energy: -1.604 local terms energy: -148.131598 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -553.158392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.158392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.158392 (E_RNA) where: Base-Base interactions energy: -386.055 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.051 local terms energy: -167.053065 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.644 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: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -512.084271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.084271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.084271 (E_RNA) where: Base-Base interactions energy: -360.662 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.649 local terms energy: -150.773622 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -481.461121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.461121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.461121 (E_RNA) where: Base-Base interactions energy: -334.820 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.380 local terms energy: -146.261157 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -38.863 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: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -427.740283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.740283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.740283 (E_RNA) where: Base-Base interactions energy: -283.752 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.134 local terms energy: -143.854527 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -403.652585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.652585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.652585 (E_RNA) where: Base-Base interactions energy: -258.814 where: short stacking energy: -112.644 Base-Backbone interact. energy: -0.733 local terms energy: -144.105579 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -30.313 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: 69 Temperature: 1.350000 Total energy: -290.756043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.756043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.756043 (E_RNA) where: Base-Base interactions energy: -182.734 where: short stacking energy: -90.070 Base-Backbone interact. energy: -0.428 local terms energy: -107.593518 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -588.105116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.105116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.105116 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -184.985 Base-Backbone interact. energy: -0.009 local terms energy: -173.565129 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -579.869013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.869013 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.113 local terms energy: -173.927124 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -583.778497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.778497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.778497 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.924 local terms energy: -168.962661 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -531.480958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.480958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480958 (E_RNA) where: Base-Base interactions energy: -365.096 where: short stacking energy: -164.459 Base-Backbone interact. energy: 0.231 local terms energy: -166.615919 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -38.628 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -524.483425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.483425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.483425 (E_RNA) where: Base-Base interactions energy: -369.623 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.070 local terms energy: -154.789949 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -537.183831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.183831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.183831 (E_RNA) where: Base-Base interactions energy: -385.491 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.072 local terms energy: -151.620965 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -487.962189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.962189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.962189 (E_RNA) where: Base-Base interactions energy: -338.658 where: short stacking energy: -136.357 Base-Backbone interact. energy: -1.189 local terms energy: -148.115787 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -41.120 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: 70 Temperature: 1.250000 Total energy: -427.015957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.015957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.015957 (E_RNA) where: Base-Base interactions energy: -269.043 where: short stacking energy: -131.875 Base-Backbone interact. energy: -1.923 local terms energy: -156.049911 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -445.763645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.763645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.763645 (E_RNA) where: Base-Base interactions energy: -308.390 where: short stacking energy: -137.861 Base-Backbone interact. energy: -0.409 local terms energy: -136.964756 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -297.453526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.453526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.453526 (E_RNA) where: Base-Base interactions energy: -186.873 where: short stacking energy: -82.454 Base-Backbone interact. energy: 2.278 local terms energy: -112.858205 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -594.878565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.878565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.878565 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -188.640 Base-Backbone interact. energy: -0.222 local terms energy: -174.611886 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -20.004 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: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -599.634704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.634704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634704 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -181.428 Base-Backbone interact. energy: -0.391 local terms energy: -178.688896 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -564.045083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.045083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.045083 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.336 local terms energy: -163.570958 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -41.903 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: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -523.557249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.557249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.557249 (E_RNA) where: Base-Base interactions energy: -363.109 where: short stacking energy: -154.381 Base-Backbone interact. energy: 0.482 local terms energy: -160.930065 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -523.563207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.563207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.563207 (E_RNA) where: Base-Base interactions energy: -376.649 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.343 local terms energy: -146.571822 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -30.546 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: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -546.957049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.957049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957049 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.065 local terms energy: -155.837942 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -475.178036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.178036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.178036 (E_RNA) where: Base-Base interactions energy: -330.431 where: short stacking energy: -131.556 Base-Backbone interact. energy: -0.213 local terms energy: -144.534031 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -416.006311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.006311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.006311 (E_RNA) where: Base-Base interactions energy: -291.329 where: short stacking energy: -142.126 Base-Backbone interact. energy: -1.661 local terms energy: -123.016977 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -415.496613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.496613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.496613 (E_RNA) where: Base-Base interactions energy: -275.071 where: short stacking energy: -126.745 Base-Backbone interact. energy: -0.383 local terms energy: -140.042775 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -250.374926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.374926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.374926 (E_RNA) where: Base-Base interactions energy: -157.558 where: short stacking energy: -77.723 Base-Backbone interact. energy: -0.406 local terms energy: -92.411277 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -6.361 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: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -585.766670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.766670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.766670 (E_RNA) where: Base-Base interactions energy: -407.630 where: short stacking energy: -178.247 Base-Backbone interact. energy: -0.267 local terms energy: -177.869504 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.730 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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -582.111882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111882 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.176 local terms energy: -175.457645 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -563.612361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.612361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612361 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.646 local terms energy: -166.546852 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -45.756 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -514.210478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.210478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.210478 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.088 local terms energy: -162.672693 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -24.507 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -557.838244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.838244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.838244 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.596 local terms energy: -165.390134 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -49.241 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: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -508.081577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.081577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.081577 (E_RNA) where: Base-Base interactions energy: -360.688 where: short stacking energy: -149.256 Base-Backbone interact. energy: 0.070 local terms energy: -147.463935 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -465.008934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.008934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.008934 (E_RNA) where: Base-Base interactions energy: -322.257 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.525 local terms energy: -142.226943 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -40.256 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: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -422.241408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.241408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.241408 (E_RNA) where: Base-Base interactions energy: -287.058 where: short stacking energy: -133.904 Base-Backbone interact. energy: -1.407 local terms energy: -133.776333 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -414.150184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.150184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.150184 (E_RNA) where: Base-Base interactions energy: -285.541 where: short stacking energy: -127.815 Base-Backbone interact. energy: -0.779 local terms energy: -127.829508 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -254.297980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.297980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.297980 (E_RNA) where: Base-Base interactions energy: -163.508 where: short stacking energy: -72.005 Base-Backbone interact. energy: -0.414 local terms energy: -90.375864 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -593.343552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.343552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343552 (E_RNA) where: Base-Base interactions energy: -408.986 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.822 local terms energy: -183.535285 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -51.055 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -582.597718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597718 (E_RNA) where: Base-Base interactions energy: -403.047 where: short stacking energy: -174.546 Base-Backbone interact. energy: 0.026 local terms energy: -179.577484 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -557.099833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.099833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099833 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -168.674 Base-Backbone interact. energy: -1.128 local terms energy: -166.107468 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -576.732619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.732619 (E_RNA) where: Base-Base interactions energy: -395.660 where: short stacking energy: -178.714 Base-Backbone interact. energy: -1.292 local terms energy: -179.780811 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -508.165157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.165157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.165157 (E_RNA) where: Base-Base interactions energy: -354.406 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.040 local terms energy: -153.719821 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -507.246345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.246345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.246345 (E_RNA) where: Base-Base interactions energy: -355.875 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.411 local terms energy: -150.959415 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -484.575721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.575721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575721 (E_RNA) where: Base-Base interactions energy: -342.818 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.443 local terms energy: -141.314678 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -429.405292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.405292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.405292 (E_RNA) where: Base-Base interactions energy: -304.957 where: short stacking energy: -130.007 Base-Backbone interact. energy: 0.882 local terms energy: -125.330103 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -15.871 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: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -398.710803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.710803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.710803 (E_RNA) where: Base-Base interactions energy: -265.964 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.479 local terms energy: -132.267497 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -257.415840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.415840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.415840 (E_RNA) where: Base-Base interactions energy: -164.345 where: short stacking energy: -101.114 Base-Backbone interact. energy: 0.819 local terms energy: -93.890284 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -589.353605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.353605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353605 (E_RNA) where: Base-Base interactions energy: -415.994 where: short stacking energy: -187.952 Base-Backbone interact. energy: -0.419 local terms energy: -172.940689 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -27.626 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -594.475317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.475317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.475317 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -172.895 Base-Backbone interact. energy: 0.336 local terms energy: -174.763131 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -584.800602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.800602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.800602 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -192.239 Base-Backbone interact. energy: 0.298 local terms energy: -168.569126 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -51.292 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -568.040896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.040896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040896 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -181.795 Base-Backbone interact. energy: -0.017 local terms energy: -175.984588 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -524.120934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.120934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.120934 (E_RNA) where: Base-Base interactions energy: -374.413 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.429 local terms energy: -149.278724 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -42.662 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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -506.155145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.155145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.155145 (E_RNA) where: Base-Base interactions energy: -347.241 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.028 local terms energy: -158.886817 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -43.017 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: 74 Temperature: 1.200000 Total energy: -470.375937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.375937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.375937 (E_RNA) where: Base-Base interactions energy: -334.397 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.678 local terms energy: -135.300848 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -35.538 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -459.341382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.341382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.341382 (E_RNA) where: Base-Base interactions energy: -329.175 where: short stacking energy: -131.619 Base-Backbone interact. energy: -1.244 local terms energy: -128.922766 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -367.825541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.825541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.825541 (E_RNA) where: Base-Base interactions energy: -229.110 where: short stacking energy: -88.541 Base-Backbone interact. energy: -1.018 local terms energy: -137.697788 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -246.246005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.246005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.246005 (E_RNA) where: Base-Base interactions energy: -144.032 where: short stacking energy: -67.694 Base-Backbone interact. energy: -0.206 local terms energy: -102.008287 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -590.332090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.332090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332090 (E_RNA) where: Base-Base interactions energy: -405.600 where: short stacking energy: -180.858 Base-Backbone interact. energy: -0.160 local terms energy: -184.571586 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -51.408 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -589.894003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.894003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.894003 (E_RNA) where: Base-Base interactions energy: -412.525 where: short stacking energy: -180.962 Base-Backbone interact. energy: -0.595 local terms energy: -176.774024 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.071 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: 75 Temperature: 1.000000 Total energy: -582.975945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975945 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -182.254 Base-Backbone interact. energy: -0.327 local terms energy: -172.679269 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -567.586870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.586870 (E_RNA) where: Base-Base interactions energy: -397.845 where: short stacking energy: -179.352 Base-Backbone interact. energy: -0.421 local terms energy: -169.320922 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -538.513374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.513374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.513374 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -146.497 Base-Backbone interact. energy: -1.494 local terms energy: -164.198284 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -489.382989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.382989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.382989 (E_RNA) where: Base-Base interactions energy: -338.905 where: short stacking energy: -145.013 Base-Backbone interact. energy: -0.972 local terms energy: -149.506594 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -34.398 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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -491.593670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.593670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.593670 (E_RNA) where: Base-Base interactions energy: -343.814 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.640 local terms energy: -147.139443 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -452.026289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.026289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.026289 (E_RNA) where: Base-Base interactions energy: -317.593 where: short stacking energy: -132.695 Base-Backbone interact. energy: -0.343 local terms energy: -134.090499 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -324.491043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.491043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.491043 (E_RNA) where: Base-Base interactions energy: -207.816 where: short stacking energy: -96.671 Base-Backbone interact. energy: 0.269 local terms energy: -116.943802 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -229.053254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.053254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.053254 (E_RNA) where: Base-Base interactions energy: -128.588 where: short stacking energy: -74.737 Base-Backbone interact. energy: 1.329 local terms energy: -101.793608 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -20.234 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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -583.814642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.814642 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -173.595 Base-Backbone interact. energy: 0.700 local terms energy: -180.769812 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -50.653 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: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -575.096018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.096018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.096018 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -176.401 Base-Backbone interact. energy: -0.589 local terms energy: -165.327783 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -590.269511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.269511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269511 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -183.535 Base-Backbone interact. energy: 0.371 local terms energy: -176.273982 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -573.504679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.504679 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -178.010 Base-Backbone interact. energy: -1.185 local terms energy: -162.913237 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.914 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -514.943943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.943943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.943943 (E_RNA) where: Base-Base interactions energy: -361.589 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.499 local terms energy: -152.855382 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -38.859 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: 76 Temperature: 1.150000 Total energy: -486.974381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.974381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.974381 (E_RNA) where: Base-Base interactions energy: -338.701 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.763 local terms energy: -147.511232 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -475.340479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.340479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.340479 (E_RNA) where: Base-Base interactions energy: -331.303 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.504 local terms energy: -143.533419 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -38.484 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -437.309752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.309752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.309752 (E_RNA) where: Base-Base interactions energy: -306.252 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.151 local terms energy: -130.906488 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -321.962596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.962596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.962596 (E_RNA) where: Base-Base interactions energy: -211.533 where: short stacking energy: -106.146 Base-Backbone interact. energy: 1.566 local terms energy: -111.994771 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -21.507 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: 76 Temperature: 1.350000 Total energy: -152.625854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.625854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.625854 (E_RNA) where: Base-Base interactions energy: -52.795 where: short stacking energy: -38.934 Base-Backbone interact. energy: 0.008 local terms energy: -99.838647 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: 3.128 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: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -588.038234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.038234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038234 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -174.174 Base-Backbone interact. energy: -1.078 local terms energy: -175.774667 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -23.537 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -583.055703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055703 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -183.798 Base-Backbone interact. energy: -0.020 local terms energy: -186.925990 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -571.799214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.799214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.799214 (E_RNA) where: Base-Base interactions energy: -397.536 where: short stacking energy: -180.539 Base-Backbone interact. energy: -0.153 local terms energy: -174.110035 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -537.702930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.702930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.702930 (E_RNA) where: Base-Base interactions energy: -368.660 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.973 local terms energy: -168.070178 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -567.426985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.426985 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.221 local terms energy: -161.666866 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -57.177 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -500.384942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.384942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.384942 (E_RNA) where: Base-Base interactions energy: -351.366 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.715 local terms energy: -148.304375 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -34.710 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: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -460.626552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.626552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.626552 (E_RNA) where: Base-Base interactions energy: -308.689 where: short stacking energy: -134.996 Base-Backbone interact. energy: -0.689 local terms energy: -151.247691 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -462.669588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.669588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.669588 (E_RNA) where: Base-Base interactions energy: -336.573 where: short stacking energy: -139.767 Base-Backbone interact. energy: -1.845 local terms energy: -124.250858 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -309.881597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.881597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.881597 (E_RNA) where: Base-Base interactions energy: -192.230 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.331 local terms energy: -117.320647 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -166.562937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.562937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.562937 (E_RNA) where: Base-Base interactions energy: -61.876 where: short stacking energy: -51.760 Base-Backbone interact. energy: -0.216 local terms energy: -104.470438 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -581.906236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906236 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.871 local terms energy: -183.743458 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -47.867 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -588.400227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.400227 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -181.868 Base-Backbone interact. energy: -0.164 local terms energy: -178.200593 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -27.918 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: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -581.909151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.909151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.909151 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -181.771 Base-Backbone interact. energy: -0.136 local terms energy: -172.607588 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -52.222 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: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -533.941936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.941936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.941936 (E_RNA) where: Base-Base interactions energy: -363.581 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.262 local terms energy: -170.098579 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -550.404927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.404927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404927 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.004 local terms energy: -163.809566 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -49.997 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: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -502.862012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.862012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.862012 (E_RNA) where: Base-Base interactions energy: -349.489 where: short stacking energy: -154.888 Base-Backbone interact. energy: 0.014 local terms energy: -153.387237 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.730 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: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -446.245417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.245417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.245417 (E_RNA) where: Base-Base interactions energy: -307.319 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.725 local terms energy: -138.201494 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -28.033 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -462.158955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.158955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.158955 (E_RNA) where: Base-Base interactions energy: -323.195 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.989 local terms energy: -137.974629 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -307.732515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.732515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.732515 (E_RNA) where: Base-Base interactions energy: -197.279 where: short stacking energy: -91.540 Base-Backbone interact. energy: 3.577 local terms energy: -114.031370 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -167.314491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.314491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.314491 (E_RNA) where: Base-Base interactions energy: -60.274 where: short stacking energy: -59.797 Base-Backbone interact. energy: 0.552 local terms energy: -107.592300 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -3.968 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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -594.677112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.677112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.677112 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -183.345 Base-Backbone interact. energy: -0.170 local terms energy: -184.356930 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -594.273931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.273931 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -184.090 Base-Backbone interact. energy: -0.436 local terms energy: -178.346159 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -583.426672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.426672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.426672 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -184.988 Base-Backbone interact. energy: -0.290 local terms energy: -171.523953 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -563.026940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.026940 (E_RNA) where: Base-Base interactions energy: -387.260 where: short stacking energy: -174.896 Base-Backbone interact. energy: -0.082 local terms energy: -175.684469 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -531.065930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.065930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.065930 (E_RNA) where: Base-Base interactions energy: -368.995 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.023 local terms energy: -162.048037 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -480.158882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.158882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.158882 (E_RNA) where: Base-Base interactions energy: -334.370 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.088 local terms energy: -145.700836 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -29.395 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: 79 Temperature: 1.200000 Total energy: -485.040507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.040507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.040507 (E_RNA) where: Base-Base interactions energy: -341.455 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.027 local terms energy: -143.558175 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -441.801590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.801590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.801590 (E_RNA) where: Base-Base interactions energy: -304.784 where: short stacking energy: -134.709 Base-Backbone interact. energy: 0.061 local terms energy: -137.078557 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -323.212538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.212538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.212538 (E_RNA) where: Base-Base interactions energy: -215.655 where: short stacking energy: -105.484 Base-Backbone interact. energy: 1.069 local terms energy: -108.626898 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -161.433227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.433227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.433227 (E_RNA) where: Base-Base interactions energy: -55.363 where: short stacking energy: -42.033 Base-Backbone interact. energy: -1.025 local terms energy: -105.045234 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -601.592512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.592512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592512 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -189.688 Base-Backbone interact. energy: 0.655 local terms energy: -170.942335 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -53.008 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -577.376505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.376505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.376505 (E_RNA) where: Base-Base interactions energy: -401.413 where: short stacking energy: -175.486 Base-Backbone interact. energy: -1.908 local terms energy: -174.054994 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -582.838684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.838684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.838684 (E_RNA) where: Base-Base interactions energy: -395.055 where: short stacking energy: -178.196 Base-Backbone interact. energy: -0.075 local terms energy: -187.709321 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -57.879 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: 80 Temperature: 1.050000 Total energy: -557.804061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804061 (E_RNA) where: Base-Base interactions energy: -398.149 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.142 local terms energy: -159.513452 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -539.451900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.451900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.451900 (E_RNA) where: Base-Base interactions energy: -383.166 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.976 local terms energy: -155.310081 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -470.548345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.548345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.548345 (E_RNA) where: Base-Base interactions energy: -316.876 where: short stacking energy: -131.165 Base-Backbone interact. energy: 0.193 local terms energy: -153.865661 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -493.624158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.624158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.624158 (E_RNA) where: Base-Base interactions energy: -332.892 where: short stacking energy: -141.674 Base-Backbone interact. energy: 2.070 local terms energy: -162.802593 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -470.430056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.430056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.430056 (E_RNA) where: Base-Base interactions energy: -322.052 where: short stacking energy: -128.519 Base-Backbone interact. energy: 0.047 local terms energy: -148.425009 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -327.355998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.355998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.355998 (E_RNA) where: Base-Base interactions energy: -208.453 where: short stacking energy: -97.479 Base-Backbone interact. energy: -1.298 local terms energy: -117.605487 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -156.043492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.043492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.043492 (E_RNA) where: Base-Base interactions energy: -48.537 where: short stacking energy: -34.592 Base-Backbone interact. energy: -0.210 local terms energy: -107.296455 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -4.941 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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -597.780445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.780445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780445 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -187.290 Base-Backbone interact. energy: -1.079 local terms energy: -173.762437 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -45.732 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: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -583.723562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723562 (E_RNA) where: Base-Base interactions energy: -402.436 where: short stacking energy: -183.617 Base-Backbone interact. energy: -0.637 local terms energy: -180.651143 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -57.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -563.953851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.953851 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.280 local terms energy: -166.926634 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -46.207 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -539.821695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.821695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.821695 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -159.719 Base-Backbone interact. energy: 0.918 local terms energy: -158.962929 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -564.242638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.242638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242638 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -180.407 Base-Backbone interact. energy: -0.164 local terms energy: -166.996365 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -26.798 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -490.847223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.847223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.847223 (E_RNA) where: Base-Base interactions energy: -330.131 where: short stacking energy: -141.177 Base-Backbone interact. energy: -1.149 local terms energy: -159.567075 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -38.714 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: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -474.825189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.825189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.825189 (E_RNA) where: Base-Base interactions energy: -339.210 where: short stacking energy: -143.430 Base-Backbone interact. energy: 1.864 local terms energy: -137.478416 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -430.933101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.933101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.933101 (E_RNA) where: Base-Base interactions energy: -296.374 where: short stacking energy: -117.473 Base-Backbone interact. energy: -0.992 local terms energy: -133.567168 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -24.417 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: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -309.240332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.240332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.240332 (E_RNA) where: Base-Base interactions energy: -191.624 where: short stacking energy: -95.715 Base-Backbone interact. energy: 0.941 local terms energy: -118.557100 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -175.196773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.196773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.196773 (E_RNA) where: Base-Base interactions energy: -82.052 where: short stacking energy: -43.068 Base-Backbone interact. energy: -0.624 local terms energy: -92.521214 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -0.869 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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -604.556038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.556038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556038 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -188.902 Base-Backbone interact. energy: -0.103 local terms energy: -187.700549 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -57.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -589.548424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.548424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.548424 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -176.451 Base-Backbone interact. energy: -0.569 local terms energy: -186.788187 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -542.327111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.327111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.327111 (E_RNA) where: Base-Base interactions energy: -388.552 where: short stacking energy: -165.353 Base-Backbone interact. energy: 0.202 local terms energy: -153.977029 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -46.563 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: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -557.856784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.856784 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.093 local terms energy: -163.861234 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -554.780641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.780641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.780641 (E_RNA) where: Base-Base interactions energy: -388.851 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.520 local terms energy: -165.409556 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -496.749880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.749880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.749880 (E_RNA) where: Base-Base interactions energy: -351.490 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.439 local terms energy: -144.821476 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -461.177476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.177476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.177476 (E_RNA) where: Base-Base interactions energy: -324.295 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.579 local terms energy: -136.303757 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -28.420 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: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -406.304700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.304700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.304700 (E_RNA) where: Base-Base interactions energy: -278.305 where: short stacking energy: -122.717 Base-Backbone interact. energy: -0.618 local terms energy: -127.381487 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -330.007232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.007232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.007232 (E_RNA) where: Base-Base interactions energy: -217.212 where: short stacking energy: -105.498 Base-Backbone interact. energy: -0.690 local terms energy: -112.104815 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -211.040395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.040395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.040395 (E_RNA) where: Base-Base interactions energy: -98.952 where: short stacking energy: -71.288 Base-Backbone interact. energy: -1.143 local terms energy: -110.945599 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -596.959090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959090 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -180.190 Base-Backbone interact. energy: -0.536 local terms energy: -190.700387 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -607.290203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.290203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.290203 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -192.058 Base-Backbone interact. energy: -0.211 local terms energy: -179.559558 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -545.890234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.890234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.890234 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.139 local terms energy: -165.556879 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -41.228 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -555.498844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.498844 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -168.661 Base-Backbone interact. energy: -1.085 local terms energy: -163.727664 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -43.553 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -549.845347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.845347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.845347 (E_RNA) where: Base-Base interactions energy: -376.853 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.434 local terms energy: -172.558240 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -23.636 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: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -505.731233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.731233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731233 (E_RNA) where: Base-Base interactions energy: -355.402 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.346 local terms energy: -149.983724 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -456.394271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.394271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.394271 (E_RNA) where: Base-Base interactions energy: -320.594 where: short stacking energy: -134.925 Base-Backbone interact. energy: -0.626 local terms energy: -135.174823 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.245 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: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -445.491977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.491977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.491977 (E_RNA) where: Base-Base interactions energy: -286.224 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.735 local terms energy: -158.533689 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -37.171 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: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -310.292515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.292515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.292515 (E_RNA) where: Base-Base interactions energy: -190.300 where: short stacking energy: -88.858 Base-Backbone interact. energy: 1.224 local terms energy: -121.216934 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -19.933 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: 83 Temperature: 1.350000 Total energy: -168.782611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.782611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.782611 (E_RNA) where: Base-Base interactions energy: -95.483 where: short stacking energy: -38.223 Base-Backbone interact. energy: -1.572 local terms energy: -71.728090 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: 8.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -604.032941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.032941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032941 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -188.252 Base-Backbone interact. energy: -0.934 local terms energy: -179.157564 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -54.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -591.878523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.878523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878523 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -186.016 Base-Backbone interact. energy: -0.685 local terms energy: -177.444423 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -56.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -570.561694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.561694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.561694 (E_RNA) where: Base-Base interactions energy: -398.849 where: short stacking energy: -178.003 Base-Backbone interact. energy: -1.966 local terms energy: -169.746375 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -23.920 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -551.880211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.880211 (E_RNA) where: Base-Base interactions energy: -382.773 where: short stacking energy: -161.799 Base-Backbone interact. energy: 3.907 local terms energy: -173.014576 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -542.374302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.374302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.374302 (E_RNA) where: Base-Base interactions energy: -389.333 where: short stacking energy: -168.507 Base-Backbone interact. energy: 0.748 local terms energy: -153.789146 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -483.192694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.192694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.192694 (E_RNA) where: Base-Base interactions energy: -327.053 where: short stacking energy: -135.960 Base-Backbone interact. energy: -0.235 local terms energy: -155.904951 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -476.492704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.492704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.492704 (E_RNA) where: Base-Base interactions energy: -321.246 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.183 local terms energy: -155.063677 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -457.781626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.781626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.781626 (E_RNA) where: Base-Base interactions energy: -306.006 where: short stacking energy: -129.937 Base-Backbone interact. energy: 0.394 local terms energy: -152.169530 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -40.297 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: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -342.676156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.676156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.676156 (E_RNA) where: Base-Base interactions energy: -239.919 where: short stacking energy: -129.025 Base-Backbone interact. energy: 2.476 local terms energy: -105.232582 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -155.763821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.763821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.763821 (E_RNA) where: Base-Base interactions energy: -63.397 where: short stacking energy: -59.261 Base-Backbone interact. energy: -0.384 local terms energy: -91.982875 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -0.477 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: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -612.273818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.273818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.273818 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -183.874 Base-Backbone interact. energy: -0.718 local terms energy: -186.948267 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -581.119542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.119542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.119542 (E_RNA) where: Base-Base interactions energy: -408.412 where: short stacking energy: -180.450 Base-Backbone interact. energy: -0.256 local terms energy: -172.451184 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -586.058515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.058515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058515 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -183.433 Base-Backbone interact. energy: -0.008 local terms energy: -179.924956 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -54.753 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: 85 Temperature: 1.050000 Total energy: -550.812975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.812975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.812975 (E_RNA) where: Base-Base interactions energy: -397.370 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.166 local terms energy: -153.277061 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -525.077669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.077669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.077669 (E_RNA) where: Base-Base interactions energy: -367.376 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.847 local terms energy: -156.854941 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -44.000 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: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -495.224648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.224648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.224648 (E_RNA) where: Base-Base interactions energy: -336.736 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.253 local terms energy: -158.235388 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -471.732355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.732355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.732355 (E_RNA) where: Base-Base interactions energy: -329.640 where: short stacking energy: -133.958 Base-Backbone interact. energy: -0.146 local terms energy: -141.945925 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -31.626 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: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -437.382652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.382652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.382652 (E_RNA) where: Base-Base interactions energy: -300.756 where: short stacking energy: -122.676 Base-Backbone interact. energy: 1.132 local terms energy: -137.759028 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -328.653149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.653149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.653149 (E_RNA) where: Base-Base interactions energy: -215.094 where: short stacking energy: -104.202 Base-Backbone interact. energy: 1.547 local terms energy: -115.106854 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -159.610132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.610132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.610132 (E_RNA) where: Base-Base interactions energy: -49.827 where: short stacking energy: -45.527 Base-Backbone interact. energy: 0.217 local terms energy: -109.999570 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -0.381 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: 86 Temperature: 0.900000 Total energy: -607.358204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.358204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.358204 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -178.049 Base-Backbone interact. energy: -1.180 local terms energy: -183.152628 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -587.521369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.521369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.521369 (E_RNA) where: Base-Base interactions energy: -407.269 where: short stacking energy: -182.404 Base-Backbone interact. energy: -0.082 local terms energy: -180.170444 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -568.045730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.045730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.045730 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -179.628 Base-Backbone interact. energy: -0.011 local terms energy: -163.283319 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -562.582174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.582174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582174 (E_RNA) where: Base-Base interactions energy: -398.443 where: short stacking energy: -183.568 Base-Backbone interact. energy: -0.110 local terms energy: -164.028934 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -523.674925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.674925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.674925 (E_RNA) where: Base-Base interactions energy: -375.940 where: short stacking energy: -150.765 Base-Backbone interact. energy: 1.269 local terms energy: -149.004527 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -507.815918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.815918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.815918 (E_RNA) where: Base-Base interactions energy: -359.084 where: short stacking energy: -165.843 Base-Backbone interact. energy: 0.178 local terms energy: -148.910215 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -484.590826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.590826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.590826 (E_RNA) where: Base-Base interactions energy: -329.270 where: short stacking energy: -142.765 Base-Backbone interact. energy: -2.567 local terms energy: -152.753734 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -38.733 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -423.365753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.365753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.365753 (E_RNA) where: Base-Base interactions energy: -292.471 where: short stacking energy: -127.531 Base-Backbone interact. energy: -1.060 local terms energy: -129.834802 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -308.023329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.023329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.023329 (E_RNA) where: Base-Base interactions energy: -179.562 where: short stacking energy: -83.793 Base-Backbone interact. energy: -0.542 local terms energy: -127.918989 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -216.683401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.683401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.683401 (E_RNA) where: Base-Base interactions energy: -119.930 where: short stacking energy: -55.799 Base-Backbone interact. energy: -0.539 local terms energy: -96.214402 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -615.553880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.553880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.553880 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -189.154 Base-Backbone interact. energy: -0.942 local terms energy: -177.987565 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -24.246 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: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -570.209901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.209901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.209901 (E_RNA) where: Base-Base interactions energy: -398.646 where: short stacking energy: -173.773 Base-Backbone interact. energy: -0.200 local terms energy: -171.363907 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -573.684057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.684057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684057 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.452 local terms energy: -175.943917 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -560.971914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.971914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.971914 (E_RNA) where: Base-Base interactions energy: -395.636 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.862 local terms energy: -164.474041 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.599 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -524.940577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.940577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.940577 (E_RNA) where: Base-Base interactions energy: -378.223 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.279 local terms energy: -146.438455 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -498.723483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.723483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.723483 (E_RNA) where: Base-Base interactions energy: -340.630 where: short stacking energy: -141.674 Base-Backbone interact. energy: -0.003 local terms energy: -158.090146 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -469.807293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.807293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.807293 (E_RNA) where: Base-Base interactions energy: -334.094 where: short stacking energy: -140.247 Base-Backbone interact. energy: -1.347 local terms energy: -134.366501 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -423.203246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.203246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.203246 (E_RNA) where: Base-Base interactions energy: -285.535 where: short stacking energy: -118.115 Base-Backbone interact. energy: -1.837 local terms energy: -135.831563 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -29.024 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: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -311.031891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.031891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.031891 (E_RNA) where: Base-Base interactions energy: -194.864 where: short stacking energy: -98.896 Base-Backbone interact. energy: -0.647 local terms energy: -115.520068 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -17.938 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: 87 Temperature: 1.350000 Total energy: -260.858381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.858381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.858381 (E_RNA) where: Base-Base interactions energy: -146.547 where: short stacking energy: -59.731 Base-Backbone interact. energy: -1.024 local terms energy: -113.286995 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -601.674601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.674601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.674601 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -174.689 Base-Backbone interact. energy: 0.304 local terms energy: -180.635615 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -582.442062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.442062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.442062 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -172.393 Base-Backbone interact. energy: 0.043 local terms energy: -170.919278 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -44.889 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: 88 Temperature: 1.000000 Total energy: -578.246129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.246129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.246129 (E_RNA) where: Base-Base interactions energy: -413.673 where: short stacking energy: -178.646 Base-Backbone interact. energy: -0.200 local terms energy: -164.373287 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -550.986756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.986756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.986756 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.708 local terms energy: -165.124910 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -531.021215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.021215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.021215 (E_RNA) where: Base-Base interactions energy: -376.938 where: short stacking energy: -151.351 Base-Backbone interact. energy: -1.697 local terms energy: -152.385406 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -497.012177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.012177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.012177 (E_RNA) where: Base-Base interactions energy: -337.127 where: short stacking energy: -138.376 Base-Backbone interact. energy: -0.816 local terms energy: -159.069013 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -447.552933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.552933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.552933 (E_RNA) where: Base-Base interactions energy: -307.117 where: short stacking energy: -133.598 Base-Backbone interact. energy: -0.187 local terms energy: -140.249283 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -33.970 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: 88 Temperature: 1.250000 Total energy: -402.629199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.629199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.629199 (E_RNA) where: Base-Base interactions energy: -264.743 where: short stacking energy: -115.060 Base-Backbone interact. energy: -0.389 local terms energy: -137.497296 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -23.390 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: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -304.236146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.236146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.236146 (E_RNA) where: Base-Base interactions energy: -194.891 where: short stacking energy: -85.758 Base-Backbone interact. energy: 0.267 local terms energy: -109.611527 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -303.011232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.011232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.011232 (E_RNA) where: Base-Base interactions energy: -179.032 where: short stacking energy: -94.259 Base-Backbone interact. energy: -0.850 local terms energy: -123.129203 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -19.601 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: 89 Temperature: 0.900000 Total energy: -605.371545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.371545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.371545 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -184.424 Base-Backbone interact. energy: -0.541 local terms energy: -182.374967 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -594.407755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.407755 (E_RNA) where: Base-Base interactions energy: -418.311 where: short stacking energy: -180.080 Base-Backbone interact. energy: -0.075 local terms energy: -176.022066 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -575.141215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141215 (E_RNA) where: Base-Base interactions energy: -400.036 where: short stacking energy: -181.383 Base-Backbone interact. energy: -0.674 local terms energy: -174.431098 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -543.547012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.547012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547012 (E_RNA) where: Base-Base interactions energy: -383.655 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.805 local terms energy: -159.087130 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -560.849860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.849860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.849860 (E_RNA) where: Base-Base interactions energy: -386.809 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.154 local terms energy: -173.886548 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -30.273 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -499.963705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.963705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.963705 (E_RNA) where: Base-Base interactions energy: -350.385 where: short stacking energy: -151.654 Base-Backbone interact. energy: 0.937 local terms energy: -150.515933 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -463.152826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.152826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.152826 (E_RNA) where: Base-Base interactions energy: -328.623 where: short stacking energy: -137.333 Base-Backbone interact. energy: 1.582 local terms energy: -136.111206 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -415.552892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.552892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.552892 (E_RNA) where: Base-Base interactions energy: -291.727 where: short stacking energy: -129.751 Base-Backbone interact. energy: -0.280 local terms energy: -123.546425 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -328.059138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.059138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.059138 (E_RNA) where: Base-Base interactions energy: -218.451 where: short stacking energy: -112.219 Base-Backbone interact. energy: -2.133 local terms energy: -107.474861 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -285.886362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.886362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.886362 (E_RNA) where: Base-Base interactions energy: -169.123 where: short stacking energy: -100.174 Base-Backbone interact. energy: 0.164 local terms energy: -116.927645 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -603.234936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.234936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.234936 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.403 local terms energy: -181.697002 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -594.180671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.180671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180671 (E_RNA) where: Base-Base interactions energy: -416.644 where: short stacking energy: -185.953 Base-Backbone interact. energy: -0.123 local terms energy: -177.413448 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -571.647371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.647371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647371 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -170.400 Base-Backbone interact. energy: 0.158 local terms energy: -174.924513 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -544.370162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.370162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.370162 (E_RNA) where: Base-Base interactions energy: -378.806 where: short stacking energy: -164.688 Base-Backbone interact. energy: 0.539 local terms energy: -166.103167 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -45.946 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: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -510.317294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.317294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.317294 (E_RNA) where: Base-Base interactions energy: -365.271 where: short stacking energy: -154.405 Base-Backbone interact. energy: 0.072 local terms energy: -145.118354 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -545.216708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.216708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.216708 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.091 local terms energy: -165.470826 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -23.964 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: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -422.057381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.057381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.057381 (E_RNA) where: Base-Base interactions energy: -287.225 where: short stacking energy: -127.564 Base-Backbone interact. energy: 1.703 local terms energy: -136.535492 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -465.973813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.973813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.973813 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.505 local terms energy: -138.721972 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -37.603 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: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -317.778880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.778880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.778880 (E_RNA) where: Base-Base interactions energy: -190.103 where: short stacking energy: -94.171 Base-Backbone interact. energy: -0.374 local terms energy: -127.302349 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -277.012521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.012521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.012521 (E_RNA) where: Base-Base interactions energy: -160.879 where: short stacking energy: -85.012 Base-Backbone interact. energy: 0.046 local terms energy: -116.180020 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -609.368504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.368504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.368504 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -180.093 Base-Backbone interact. energy: -0.500 local terms energy: -177.656770 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -585.446202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.446202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.446202 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -190.549 Base-Backbone interact. energy: -0.019 local terms energy: -165.352146 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -589.662117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.662117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.662117 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -178.333 Base-Backbone interact. energy: -0.383 local terms energy: -163.645413 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -536.616481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.616481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.616481 (E_RNA) where: Base-Base interactions energy: -383.012 where: short stacking energy: -152.805 Base-Backbone interact. energy: 2.826 local terms energy: -156.430947 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -506.739606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.739606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.739606 (E_RNA) where: Base-Base interactions energy: -360.786 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.062 local terms energy: -145.891996 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -550.044137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.044137 (E_RNA) where: Base-Base interactions energy: -375.724 where: short stacking energy: -166.689 Base-Backbone interact. energy: -1.260 local terms energy: -173.060733 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -46.569 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: 91 Temperature: 1.200000 Total energy: -427.237559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.237559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.237559 (E_RNA) where: Base-Base interactions energy: -300.215 where: short stacking energy: -119.595 Base-Backbone interact. energy: -0.783 local terms energy: -126.239923 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -492.242255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.242255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.242255 (E_RNA) where: Base-Base interactions energy: -342.089 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.456 local terms energy: -149.696587 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -38.369 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: 91 Temperature: 1.300000 Total energy: -318.004231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.004231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.004231 (E_RNA) where: Base-Base interactions energy: -205.658 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.729 local terms energy: -111.617639 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -281.096418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.096418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.096418 (E_RNA) where: Base-Base interactions energy: -167.838 where: short stacking energy: -90.833 Base-Backbone interact. energy: 1.332 local terms energy: -114.589775 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -14.769 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: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -595.731399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.731399 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -182.466 Base-Backbone interact. energy: -0.095 local terms energy: -182.556685 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -26.894 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: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -599.466863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.466863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.466863 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -182.706 Base-Backbone interact. energy: -0.139 local terms energy: -180.570066 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -576.395377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.395377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395377 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -184.677 Base-Backbone interact. energy: -1.380 local terms energy: -166.466013 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -535.848648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.848648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.848648 (E_RNA) where: Base-Base interactions energy: -385.321 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.529 local terms energy: -149.999254 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -545.400925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.400925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.400925 (E_RNA) where: Base-Base interactions energy: -383.786 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.525 local terms energy: -161.089350 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -470.483758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.483758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.483758 (E_RNA) where: Base-Base interactions energy: -328.443 where: short stacking energy: -141.125 Base-Backbone interact. energy: -0.608 local terms energy: -141.432140 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -34.678 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -486.133046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.133046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.133046 (E_RNA) where: Base-Base interactions energy: -328.808 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.095 local terms energy: -157.229849 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -433.494154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.494154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.494154 (E_RNA) where: Base-Base interactions energy: -298.102 where: short stacking energy: -125.630 Base-Backbone interact. energy: -0.555 local terms energy: -134.836903 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -25.974 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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -278.037244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.037244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.037244 (E_RNA) where: Base-Base interactions energy: -164.215 where: short stacking energy: -85.422 Base-Backbone interact. energy: -0.463 local terms energy: -113.359511 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -14.070 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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -255.790177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.790177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.790177 (E_RNA) where: Base-Base interactions energy: -155.553 where: short stacking energy: -74.649 Base-Backbone interact. energy: -1.815 local terms energy: -98.422288 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -10.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -592.842902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.842902 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -184.372 Base-Backbone interact. energy: -0.314 local terms energy: -181.999448 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -592.886425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.886425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.886425 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -186.158 Base-Backbone interact. energy: -0.893 local terms energy: -176.646992 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -578.119369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.119369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.119369 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -175.799 Base-Backbone interact. energy: 0.094 local terms energy: -167.077492 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -561.961450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.961450 (E_RNA) where: Base-Base interactions energy: -410.531 where: short stacking energy: -177.039 Base-Backbone interact. energy: -0.244 local terms energy: -151.185957 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -44.494 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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -531.368205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.368205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.368205 (E_RNA) where: Base-Base interactions energy: -380.729 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.738 local terms energy: -149.901682 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -484.478509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.478509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.478509 (E_RNA) where: Base-Base interactions energy: -340.648 where: short stacking energy: -152.640 Base-Backbone interact. energy: -0.635 local terms energy: -143.194619 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -464.173544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.173544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.173544 (E_RNA) where: Base-Base interactions energy: -315.407 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.229 local terms energy: -148.536987 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -411.225365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.225365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.225365 (E_RNA) where: Base-Base interactions energy: -277.143 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.585 local terms energy: -133.497600 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -29.971 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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -312.837610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.837610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.837610 (E_RNA) where: Base-Base interactions energy: -193.143 where: short stacking energy: -89.823 Base-Backbone interact. energy: -0.581 local terms energy: -119.113316 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -173.225436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.225436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.225436 (E_RNA) where: Base-Base interactions energy: -76.902 where: short stacking energy: -64.089 Base-Backbone interact. energy: 0.579 local terms energy: -96.901930 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -604.330713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330713 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -178.680 Base-Backbone interact. energy: -0.136 local terms energy: -178.713651 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -576.018912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.018912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.018912 (E_RNA) where: Base-Base interactions energy: -397.979 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.036 local terms energy: -178.003901 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -574.796962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.796962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.796962 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.156 local terms energy: -162.936765 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -563.605108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.605108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.605108 (E_RNA) where: Base-Base interactions energy: -400.038 where: short stacking energy: -168.441 Base-Backbone interact. energy: -1.666 local terms energy: -161.900742 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.151 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -537.960442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.960442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.960442 (E_RNA) where: Base-Base interactions energy: -381.065 where: short stacking energy: -165.537 Base-Backbone interact. energy: 0.647 local terms energy: -157.541935 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.783 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -501.247212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.247212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.247212 (E_RNA) where: Base-Base interactions energy: -340.794 where: short stacking energy: -146.940 Base-Backbone interact. energy: -0.055 local terms energy: -160.397389 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -434.383053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.383053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.383053 (E_RNA) where: Base-Base interactions energy: -294.448 where: short stacking energy: -129.249 Base-Backbone interact. energy: -0.743 local terms energy: -139.192496 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -427.058751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.058751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.058751 (E_RNA) where: Base-Base interactions energy: -299.675 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.352 local terms energy: -127.031743 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -284.526268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.526268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.526268 (E_RNA) where: Base-Base interactions energy: -171.590 where: short stacking energy: -88.365 Base-Backbone interact. energy: -0.490 local terms energy: -112.446061 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -156.566712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.566712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.566712 (E_RNA) where: Base-Base interactions energy: -51.290 where: short stacking energy: -49.433 Base-Backbone interact. energy: -0.573 local terms energy: -104.703785 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: 0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -603.930373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.930373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930373 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -176.421 Base-Backbone interact. energy: -0.736 local terms energy: -171.921167 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -582.353319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.353319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.353319 (E_RNA) where: Base-Base interactions energy: -415.385 where: short stacking energy: -176.552 Base-Backbone interact. energy: -0.051 local terms energy: -166.917749 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -574.200691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.200691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200691 (E_RNA) where: Base-Base interactions energy: -404.605 where: short stacking energy: -183.883 Base-Backbone interact. energy: -0.355 local terms energy: -169.239907 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -48.593 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -562.185215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.185215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.185215 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -173.397 Base-Backbone interact. energy: 0.225 local terms energy: -164.527140 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -54.615 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -536.226939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.226939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.226939 (E_RNA) where: Base-Base interactions energy: -375.220 where: short stacking energy: -158.969 Base-Backbone interact. energy: -2.338 local terms energy: -158.669358 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -501.744589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.744589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.744589 (E_RNA) where: Base-Base interactions energy: -345.103 where: short stacking energy: -153.708 Base-Backbone interact. energy: 0.223 local terms energy: -156.865271 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -457.099508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.099508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.099508 (E_RNA) where: Base-Base interactions energy: -309.396 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.622 local terms energy: -147.081078 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -394.377892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.377892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.377892 (E_RNA) where: Base-Base interactions energy: -274.410 where: short stacking energy: -113.702 Base-Backbone interact. energy: 0.657 local terms energy: -120.624661 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -288.007819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.007819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.007819 (E_RNA) where: Base-Base interactions energy: -166.688 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.314 local terms energy: -121.005873 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -168.264267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.264267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.264267 (E_RNA) where: Base-Base interactions energy: -76.889 where: short stacking energy: -65.304 Base-Backbone interact. energy: 1.137 local terms energy: -92.512870 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -606.088026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.088026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.088026 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -184.764 Base-Backbone interact. energy: -0.115 local terms energy: -195.529069 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -588.152014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.152014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.152014 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -179.525 Base-Backbone interact. energy: -0.611 local terms energy: -168.691003 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -580.367976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.367976 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -173.348 Base-Backbone interact. energy: -0.176 local terms energy: -169.687712 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -25.974 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: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -569.886676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.886676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886676 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -173.512 Base-Backbone interact. energy: -1.072 local terms energy: -169.904833 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -536.847976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.847976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.847976 (E_RNA) where: Base-Base interactions energy: -384.403 where: short stacking energy: -157.372 Base-Backbone interact. energy: -1.322 local terms energy: -151.122974 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -460.734111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.734111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.734111 (E_RNA) where: Base-Base interactions energy: -314.142 where: short stacking energy: -140.355 Base-Backbone interact. energy: 0.353 local terms energy: -146.945903 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -40.256 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: 96 Temperature: 1.200000 Total energy: -455.601681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.601681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.601681 (E_RNA) where: Base-Base interactions energy: -307.765 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.413 local terms energy: -147.423852 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -38.366 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: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -397.680760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.680760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.680760 (E_RNA) where: Base-Base interactions energy: -273.653 where: short stacking energy: -124.593 Base-Backbone interact. energy: 2.367 local terms energy: -126.394939 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -20.360 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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -283.312476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.312476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.312476 (E_RNA) where: Base-Base interactions energy: -166.037 where: short stacking energy: -95.748 Base-Backbone interact. energy: -0.365 local terms energy: -116.910631 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -19.943 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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -201.254258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.254258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.254258 (E_RNA) where: Base-Base interactions energy: -94.021 where: short stacking energy: -53.261 Base-Backbone interact. energy: 0.283 local terms energy: -107.516094 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -599.813958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.813958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813958 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -185.387 Base-Backbone interact. energy: -0.337 local terms energy: -179.734981 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -600.762263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762263 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -186.177 Base-Backbone interact. energy: -0.088 local terms energy: -173.915381 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -580.320808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.320808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320808 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -168.303 Base-Backbone interact. energy: 0.532 local terms energy: -182.268354 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -31.316 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: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -550.059379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.059379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.059379 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -174.505 Base-Backbone interact. energy: -0.010 local terms energy: -159.164207 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -528.195125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.195125 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.631 local terms energy: -157.580654 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -457.067323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.067323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.067323 (E_RNA) where: Base-Base interactions energy: -306.010 where: short stacking energy: -138.109 Base-Backbone interact. energy: -0.501 local terms energy: -150.556117 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -450.633317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.633317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.633317 (E_RNA) where: Base-Base interactions energy: -311.141 where: short stacking energy: -138.612 Base-Backbone interact. energy: -0.361 local terms energy: -139.131777 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -404.895325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.895325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.895325 (E_RNA) where: Base-Base interactions energy: -269.372 where: short stacking energy: -121.194 Base-Backbone interact. energy: -0.277 local terms energy: -135.246353 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -284.592251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.592251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.592251 (E_RNA) where: Base-Base interactions energy: -170.595 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.033 local terms energy: -113.964574 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -20.574 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: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -200.408004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.408004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.408004 (E_RNA) where: Base-Base interactions energy: -83.346 where: short stacking energy: -77.966 Base-Backbone interact. energy: -0.197 local terms energy: -116.865401 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -595.623513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.623513 (E_RNA) where: Base-Base interactions energy: -432.943 where: short stacking energy: -180.056 Base-Backbone interact. energy: -0.154 local terms energy: -162.527062 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -598.991764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.991764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.991764 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -177.093 Base-Backbone interact. energy: -0.193 local terms energy: -185.160737 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -584.928653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928653 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.544 local terms energy: -164.008573 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -47.275 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: 98 Temperature: 1.050000 Total energy: -557.551394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.551394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.551394 (E_RNA) where: Base-Base interactions energy: -386.113 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.294 local terms energy: -171.144722 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -536.021210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.021210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.021210 (E_RNA) where: Base-Base interactions energy: -381.213 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.927 local terms energy: -153.881934 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -450.405894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.405894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.405894 (E_RNA) where: Base-Base interactions energy: -301.227 where: short stacking energy: -132.788 Base-Backbone interact. energy: -2.639 local terms energy: -146.539829 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -397.719884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.719884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.719884 (E_RNA) where: Base-Base interactions energy: -257.909 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.303 local terms energy: -139.508300 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -449.918293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.918293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.918293 (E_RNA) where: Base-Base interactions energy: -312.114 where: short stacking energy: -129.591 Base-Backbone interact. energy: -1.024 local terms energy: -136.779779 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -281.155728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.155728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.155728 (E_RNA) where: Base-Base interactions energy: -174.756 where: short stacking energy: -104.430 Base-Backbone interact. energy: -0.837 local terms energy: -105.563444 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -154.677325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.677325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.677325 (E_RNA) where: Base-Base interactions energy: -58.384 where: short stacking energy: -53.859 Base-Backbone interact. energy: 0.146 local terms energy: -96.439011 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -0.657 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: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -602.171568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.171568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.171568 (E_RNA) where: Base-Base interactions energy: -420.593 where: short stacking energy: -180.710 Base-Backbone interact. energy: -0.786 local terms energy: -180.793038 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -594.050054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050054 (E_RNA) where: Base-Base interactions energy: -413.255 where: short stacking energy: -181.963 Base-Backbone interact. energy: -0.122 local terms energy: -180.673097 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -30.208 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: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -576.240702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.240702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.240702 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -174.769 Base-Backbone interact. energy: -0.530 local terms energy: -177.610953 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -558.851376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.851376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851376 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.523 local terms energy: -164.547143 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -44.877 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: 99 Temperature: 1.100000 Total energy: -539.219459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.219459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.219459 (E_RNA) where: Base-Base interactions energy: -386.100 where: short stacking energy: -167.801 Base-Backbone interact. energy: -1.945 local terms energy: -151.174222 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -430.449715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.449715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.449715 (E_RNA) where: Base-Base interactions energy: -284.248 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.632 local terms energy: -145.570288 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -36.377 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: 99 Temperature: 1.200000 Total energy: -398.944566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.944566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.944566 (E_RNA) where: Base-Base interactions energy: -257.686 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.887 local terms energy: -140.372403 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -20.774 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -430.314437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.314437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.314437 (E_RNA) where: Base-Base interactions energy: -295.896 where: short stacking energy: -117.333 Base-Backbone interact. energy: -0.144 local terms energy: -134.275233 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -29.589 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: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -294.436843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.436843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.436843 (E_RNA) where: Base-Base interactions energy: -172.834 where: short stacking energy: -90.987 Base-Backbone interact. energy: 0.436 local terms energy: -122.039688 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -181.280370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.280370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.280370 (E_RNA) where: Base-Base interactions energy: -87.813 where: short stacking energy: -50.225 Base-Backbone interact. energy: 0.501 local terms energy: -93.968582 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -597.262732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.262732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262732 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -178.894 Base-Backbone interact. energy: 0.133 local terms energy: -180.505097 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -51.898 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: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -585.652932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.652932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652932 (E_RNA) where: Base-Base interactions energy: -409.316 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.005 local terms energy: -176.331777 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -582.941386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941386 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.560 local terms energy: -178.215871 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -557.240865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.240865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.240865 (E_RNA) where: Base-Base interactions energy: -399.784 where: short stacking energy: -184.199 Base-Backbone interact. energy: -0.477 local terms energy: -156.980108 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -46.649 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -532.626770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.626770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.626770 (E_RNA) where: Base-Base interactions energy: -372.648 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.893 local terms energy: -159.085253 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -36.944 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -423.422500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.422500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.422500 (E_RNA) where: Base-Base interactions energy: -289.332 where: short stacking energy: -130.062 Base-Backbone interact. energy: 0.786 local terms energy: -134.875645 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -28.614 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: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -441.709209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.709209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.709209 (E_RNA) where: Base-Base interactions energy: -297.634 where: short stacking energy: -134.029 Base-Backbone interact. energy: -0.004 local terms energy: -144.070995 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -389.775278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.775278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.775278 (E_RNA) where: Base-Base interactions energy: -266.440 where: short stacking energy: -116.319 Base-Backbone interact. energy: 1.455 local terms energy: -124.790474 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -286.482637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.482637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.482637 (E_RNA) where: Base-Base interactions energy: -176.688 where: short stacking energy: -88.426 Base-Backbone interact. energy: 0.246 local terms energy: -110.040500 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -169.270867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.270867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.270867 (E_RNA) where: Base-Base interactions energy: -86.434 where: short stacking energy: -52.953 Base-Backbone interact. energy: 0.872 local terms energy: -83.709426 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -608.587067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.587067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.587067 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -192.908 Base-Backbone interact. energy: 0.236 local terms energy: -174.127466 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -579.290823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.290823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290823 (E_RNA) where: Base-Base interactions energy: -400.428 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.422 local terms energy: -178.440867 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -592.956062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956062 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -175.797 Base-Backbone interact. energy: -0.180 local terms energy: -175.648874 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -23.305 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: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -567.712459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.712459 (E_RNA) where: Base-Base interactions energy: -398.594 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.747 local terms energy: -168.370746 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -46.453 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: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -536.167222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.167222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.167222 (E_RNA) where: Base-Base interactions energy: -383.862 where: short stacking energy: -157.854 Base-Backbone interact. energy: -1.246 local terms energy: -151.059312 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -451.282342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.282342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.282342 (E_RNA) where: Base-Base interactions energy: -314.940 where: short stacking energy: -140.034 Base-Backbone interact. energy: 1.469 local terms energy: -137.811379 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -479.513885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.513885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.513885 (E_RNA) where: Base-Base interactions energy: -331.047 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.574 local terms energy: -147.892489 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -39.786 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: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -410.349958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.349958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.349958 (E_RNA) where: Base-Base interactions energy: -282.534 where: short stacking energy: -124.365 Base-Backbone interact. energy: -1.652 local terms energy: -126.164159 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -349.079083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.079083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.079083 (E_RNA) where: Base-Base interactions energy: -239.771 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.811 local terms energy: -108.496944 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -15.820 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: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -172.428816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.428816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.428816 (E_RNA) where: Base-Base interactions energy: -67.022 where: short stacking energy: -58.082 Base-Backbone interact. energy: -0.904 local terms energy: -104.502786 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: 0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -585.863718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.863718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.863718 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -178.057 Base-Backbone interact. energy: -0.901 local terms energy: -181.769505 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -600.970290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.970290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970290 (E_RNA) where: Base-Base interactions energy: -427.845 where: short stacking energy: -184.286 Base-Backbone interact. energy: -0.113 local terms energy: -173.012175 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -581.090912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.090912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090912 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.033 local terms energy: -175.152242 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -47.533 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: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -568.189836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.189836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.189836 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.002 local terms energy: -174.417735 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -24.945 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -524.551613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.551613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.551613 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.520 local terms energy: -160.651470 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -449.516369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.516369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.516369 (E_RNA) where: Base-Base interactions energy: -319.526 where: short stacking energy: -127.192 Base-Backbone interact. energy: 0.016 local terms energy: -130.006858 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -451.398126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.398126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.398126 (E_RNA) where: Base-Base interactions energy: -323.543 where: short stacking energy: -132.388 Base-Backbone interact. energy: -0.313 local terms energy: -127.541526 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -413.176846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.176846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.176846 (E_RNA) where: Base-Base interactions energy: -271.812 where: short stacking energy: -120.186 Base-Backbone interact. energy: -0.707 local terms energy: -140.657040 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -24.908 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: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -355.717448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.717448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.717448 (E_RNA) where: Base-Base interactions energy: -234.076 where: short stacking energy: -96.792 Base-Backbone interact. energy: 2.025 local terms energy: -123.666927 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -164.822797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.822797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.822797 (E_RNA) where: Base-Base interactions energy: -77.441 where: short stacking energy: -47.484 Base-Backbone interact. energy: 1.146 local terms energy: -88.527337 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -591.427542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.427542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.427542 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -181.100 Base-Backbone interact. energy: -0.075 local terms energy: -182.714010 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -588.563534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.563534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563534 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -180.668 Base-Backbone interact. energy: -0.608 local terms energy: -171.623629 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -558.947699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.947699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.947699 (E_RNA) where: Base-Base interactions energy: -389.801 where: short stacking energy: -164.578 Base-Backbone interact. energy: -1.497 local terms energy: -167.649775 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -567.807780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.807780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.807780 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.108 local terms energy: -169.029008 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -24.922 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -528.226420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.226420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.226420 (E_RNA) where: Base-Base interactions energy: -370.279 where: short stacking energy: -151.124 Base-Backbone interact. energy: -1.084 local terms energy: -156.863323 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -42.260 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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -487.792007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.792007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.792007 (E_RNA) where: Base-Base interactions energy: -347.948 where: short stacking energy: -154.831 Base-Backbone interact. energy: 0.269 local terms energy: -140.113722 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -405.630499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.630499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.630499 (E_RNA) where: Base-Base interactions energy: -276.830 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.998 local terms energy: -127.802082 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -393.229021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.229021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.229021 (E_RNA) where: Base-Base interactions energy: -268.462 where: short stacking energy: -116.182 Base-Backbone interact. energy: 0.360 local terms energy: -125.126297 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -25.068 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: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -371.615831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.615831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.615831 (E_RNA) where: Base-Base interactions energy: -243.976 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.284 local terms energy: -127.356430 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -29.142 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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -240.821719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.821719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.821719 (E_RNA) where: Base-Base interactions energy: -126.241 where: short stacking energy: -64.590 Base-Backbone interact. energy: -1.156 local terms energy: -113.425355 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -604.870752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.870752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.870752 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -199.069 Base-Backbone interact. energy: -0.589 local terms energy: -181.753079 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -21.310 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: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -594.025053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.025053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.025053 (E_RNA) where: Base-Base interactions energy: -414.316 where: short stacking energy: -178.208 Base-Backbone interact. energy: -0.424 local terms energy: -179.285068 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -570.017494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.017494 (E_RNA) where: Base-Base interactions energy: -396.336 where: short stacking energy: -165.293 Base-Backbone interact. energy: 1.097 local terms energy: -174.778866 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -578.184930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.184930 (E_RNA) where: Base-Base interactions energy: -394.667 where: short stacking energy: -167.260 Base-Backbone interact. energy: 0.127 local terms energy: -183.644087 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -53.172 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: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -485.314357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.314357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.314357 (E_RNA) where: Base-Base interactions energy: -341.206 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.213 local terms energy: -143.894908 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -518.045729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.045729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.045729 (E_RNA) where: Base-Base interactions energy: -370.264 where: short stacking energy: -139.906 Base-Backbone interact. energy: -0.117 local terms energy: -147.664704 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -396.484932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.484932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.484932 (E_RNA) where: Base-Base interactions energy: -275.765 where: short stacking energy: -113.456 Base-Backbone interact. energy: 0.010 local terms energy: -120.729297 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -21.631 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -412.863823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.863823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.863823 (E_RNA) where: Base-Base interactions energy: -272.916 where: short stacking energy: -122.036 Base-Backbone interact. energy: -1.405 local terms energy: -138.543076 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -21.797 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -372.231347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.231347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.231347 (E_RNA) where: Base-Base interactions energy: -257.045 where: short stacking energy: -119.813 Base-Backbone interact. energy: -1.984 local terms energy: -113.201561 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -17.125 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: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -248.654547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.654547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.654547 (E_RNA) where: Base-Base interactions energy: -144.395 where: short stacking energy: -69.996 Base-Backbone interact. energy: -0.326 local terms energy: -103.933212 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -13.118 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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -600.848595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.848595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848595 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -178.043 Base-Backbone interact. energy: -0.242 local terms energy: -186.922660 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -31.528 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -593.983423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.983423 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -180.374 Base-Backbone interact. energy: -0.045 local terms energy: -182.569177 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -28.658 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: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -573.451680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.451680 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -181.510 Base-Backbone interact. energy: 1.310 local terms energy: -165.354343 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -48.402 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: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -565.338174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.338174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.338174 (E_RNA) where: Base-Base interactions energy: -399.133 where: short stacking energy: -175.932 Base-Backbone interact. energy: -0.230 local terms energy: -165.975431 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -512.890018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.890018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.890018 (E_RNA) where: Base-Base interactions energy: -357.009 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.668 local terms energy: -155.213246 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -517.205790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.205790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.205790 (E_RNA) where: Base-Base interactions energy: -368.141 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.628 local terms energy: -148.436453 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -420.626348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.626348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.626348 (E_RNA) where: Base-Base interactions energy: -290.672 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.080 local terms energy: -129.873927 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -356.576082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.576082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.576082 (E_RNA) where: Base-Base interactions energy: -244.393 where: short stacking energy: -108.788 Base-Backbone interact. energy: -0.487 local terms energy: -111.696053 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -382.131555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.131555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.131555 (E_RNA) where: Base-Base interactions energy: -271.811 where: short stacking energy: -113.719 Base-Backbone interact. energy: -0.215 local terms energy: -110.105772 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -18.954 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: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -236.045974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.045974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.045974 (E_RNA) where: Base-Base interactions energy: -125.158 where: short stacking energy: -77.022 Base-Backbone interact. energy: 0.990 local terms energy: -111.877757 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -14.787 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -592.538457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.538457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538457 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -179.817 Base-Backbone interact. energy: 0.758 local terms energy: -171.917866 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -582.714195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.714195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714195 (E_RNA) where: Base-Base interactions energy: -406.972 where: short stacking energy: -182.129 Base-Backbone interact. energy: -0.138 local terms energy: -175.605030 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -576.721583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.721583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.721583 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -177.805 Base-Backbone interact. energy: -0.148 local terms energy: -183.762752 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -564.823116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.823116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.823116 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -179.587 Base-Backbone interact. energy: -0.584 local terms energy: -168.772759 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -544.883278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.883278 (E_RNA) where: Base-Base interactions energy: -379.513 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.759 local terms energy: -164.611922 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -480.279085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.279085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.279085 (E_RNA) where: Base-Base interactions energy: -333.509 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.636 local terms energy: -146.134146 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -389.144328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.144328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.144328 (E_RNA) where: Base-Base interactions energy: -258.425 where: short stacking energy: -126.500 Base-Backbone interact. energy: -0.464 local terms energy: -130.255730 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -401.268000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.268000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.268000 (E_RNA) where: Base-Base interactions energy: -282.200 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.304 local terms energy: -118.763719 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -16.900 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: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -378.929587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.929587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.929587 (E_RNA) where: Base-Base interactions energy: -250.206 where: short stacking energy: -106.505 Base-Backbone interact. energy: -0.295 local terms energy: -128.428362 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -263.420611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.420611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.420611 (E_RNA) where: Base-Base interactions energy: -156.123 where: short stacking energy: -85.037 Base-Backbone interact. energy: 1.783 local terms energy: -109.081240 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -20.711 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -596.161527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.161527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161527 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -183.559 Base-Backbone interact. energy: 0.142 local terms energy: -175.625614 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -587.003982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.003982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003982 (E_RNA) where: Base-Base interactions energy: -413.584 where: short stacking energy: -180.116 Base-Backbone interact. energy: -0.388 local terms energy: -173.031902 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -54.157 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: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -575.960684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.960684 (E_RNA) where: Base-Base interactions energy: -402.103 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.034 local terms energy: -173.823159 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -568.918288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.918288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918288 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.281 local terms energy: -174.415723 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -48.465 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: 107 Temperature: 1.100000 Total energy: -525.200977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.200977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.200977 (E_RNA) where: Base-Base interactions energy: -368.221 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.691 local terms energy: -156.289265 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -495.685325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.685325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.685325 (E_RNA) where: Base-Base interactions energy: -345.294 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.196 local terms energy: -150.195447 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -387.923202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.923202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.923202 (E_RNA) where: Base-Base interactions energy: -261.910 where: short stacking energy: -129.579 Base-Backbone interact. energy: -0.048 local terms energy: -125.965146 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -409.302016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.302016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.302016 (E_RNA) where: Base-Base interactions energy: -283.427 where: short stacking energy: -116.093 Base-Backbone interact. energy: -0.660 local terms energy: -125.215131 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -389.559672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.559672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.559672 (E_RNA) where: Base-Base interactions energy: -271.632 where: short stacking energy: -114.326 Base-Backbone interact. energy: 4.146 local terms energy: -122.073262 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -238.752755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.752755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.752755 (E_RNA) where: Base-Base interactions energy: -137.585 where: short stacking energy: -81.403 Base-Backbone interact. energy: 2.398 local terms energy: -103.565689 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -13.876 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: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -596.492781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.492781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.492781 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -185.921 Base-Backbone interact. energy: -0.059 local terms energy: -180.773670 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -57.025 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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -582.307002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.307002 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.629 local terms energy: -170.385568 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -43.685 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -573.554221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.554221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.554221 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.144 local terms energy: -181.328651 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -549.434735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.434735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.434735 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -165.044 Base-Backbone interact. energy: 1.343 local terms energy: -163.719536 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -515.557316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.557316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.557316 (E_RNA) where: Base-Base interactions energy: -344.078 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.584 local terms energy: -170.895189 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -516.798821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.798821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.798821 (E_RNA) where: Base-Base interactions energy: -355.048 where: short stacking energy: -158.372 Base-Backbone interact. energy: 0.300 local terms energy: -162.050625 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -396.580164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.580164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.580164 (E_RNA) where: Base-Base interactions energy: -257.592 where: short stacking energy: -126.176 Base-Backbone interact. energy: 1.166 local terms energy: -140.153520 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -411.243089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.243089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.243089 (E_RNA) where: Base-Base interactions energy: -276.346 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.715 local terms energy: -134.181503 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -27.925 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: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -408.620675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.620675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.620675 (E_RNA) where: Base-Base interactions energy: -290.574 where: short stacking energy: -118.057 Base-Backbone interact. energy: -0.669 local terms energy: -117.377801 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -24.207 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: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -231.246220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.246220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.246220 (E_RNA) where: Base-Base interactions energy: -120.115 where: short stacking energy: -69.817 Base-Backbone interact. energy: -0.726 local terms energy: -110.405369 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -8.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -595.300586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.300586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.300586 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -183.948 Base-Backbone interact. energy: -0.222 local terms energy: -178.197089 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -27.467 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: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -582.313413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.313413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313413 (E_RNA) where: Base-Base interactions energy: -408.143 where: short stacking energy: -184.895 Base-Backbone interact. energy: -0.027 local terms energy: -174.143776 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -574.585763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.585763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.585763 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.181 local terms energy: -174.564459 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -21.438 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -551.291157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.291157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.291157 (E_RNA) where: Base-Base interactions energy: -382.016 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.418 local terms energy: -168.857227 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -496.640091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.640091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.640091 (E_RNA) where: Base-Base interactions energy: -335.575 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.941 local terms energy: -160.124407 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -43.188 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -518.196796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.196796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.196796 (E_RNA) where: Base-Base interactions energy: -366.969 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.116 local terms energy: -151.112314 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -38.720 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -391.662083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.662083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.662083 (E_RNA) where: Base-Base interactions energy: -251.863 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.194 local terms energy: -139.604856 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -17.934 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: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -480.845495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.845495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.845495 (E_RNA) where: Base-Base interactions energy: -330.023 where: short stacking energy: -148.298 Base-Backbone interact. energy: -1.328 local terms energy: -149.493695 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -408.685784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.685784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.685784 (E_RNA) where: Base-Base interactions energy: -291.645 where: short stacking energy: -123.129 Base-Backbone interact. energy: -1.137 local terms energy: -115.903250 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -22.690 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: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -213.596967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.596967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.596967 (E_RNA) where: Base-Base interactions energy: -106.915 where: short stacking energy: -72.722 Base-Backbone interact. energy: 2.096 local terms energy: -108.778628 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -5.457 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: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -596.804744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.804744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804744 (E_RNA) where: Base-Base interactions energy: -418.424 where: short stacking energy: -187.934 Base-Backbone interact. energy: -0.068 local terms energy: -178.312290 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -25.657 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: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -590.575770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575770 (E_RNA) where: Base-Base interactions energy: -403.917 where: short stacking energy: -183.438 Base-Backbone interact. energy: -0.212 local terms energy: -186.446738 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -582.589157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.589157 (E_RNA) where: Base-Base interactions energy: -408.727 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.707 local terms energy: -173.155031 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.255 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -560.437650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.437650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.437650 (E_RNA) where: Base-Base interactions energy: -390.980 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.370 local terms energy: -169.087680 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -527.053549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.053549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.053549 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.656 local terms energy: -152.042680 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -493.877409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.877409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.877409 (E_RNA) where: Base-Base interactions energy: -350.909 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.065 local terms energy: -142.903385 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -41.476 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: 110 Temperature: 1.200000 Total energy: -476.489483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.489483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.489483 (E_RNA) where: Base-Base interactions energy: -331.514 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.561 local terms energy: -144.413854 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -384.274352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.274352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.274352 (E_RNA) where: Base-Base interactions energy: -251.876 where: short stacking energy: -105.349 Base-Backbone interact. energy: -0.255 local terms energy: -132.142740 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -395.795243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.795243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.795243 (E_RNA) where: Base-Base interactions energy: -261.761 where: short stacking energy: -118.163 Base-Backbone interact. energy: 0.050 local terms energy: -134.084258 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -256.113410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.113410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.113410 (E_RNA) where: Base-Base interactions energy: -157.304 where: short stacking energy: -80.770 Base-Backbone interact. energy: -1.077 local terms energy: -97.732173 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -8.883 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: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -592.845413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.845413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845413 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -184.574 Base-Backbone interact. energy: -0.143 local terms energy: -177.313165 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.427 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: 111 Temperature: 0.950000 Total energy: -589.707771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707771 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -174.791 Base-Backbone interact. energy: -1.113 local terms energy: -172.121853 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -558.987730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.987730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.987730 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -166.374 Base-Backbone interact. energy: 1.930 local terms energy: -167.401888 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.466 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -545.763970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.763970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.763970 (E_RNA) where: Base-Base interactions energy: -373.520 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.297 local terms energy: -171.946961 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -563.259497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.259497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.259497 (E_RNA) where: Base-Base interactions energy: -387.299 where: short stacking energy: -167.181 Base-Backbone interact. energy: 3.001 local terms energy: -178.961452 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -47.644 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: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -491.902343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.902343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.902343 (E_RNA) where: Base-Base interactions energy: -358.635 where: short stacking energy: -158.554 Base-Backbone interact. energy: 0.765 local terms energy: -134.032191 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -483.917928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.917928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.917928 (E_RNA) where: Base-Base interactions energy: -333.508 where: short stacking energy: -138.062 Base-Backbone interact. energy: 0.032 local terms energy: -150.441710 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -32.608 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -406.636612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.636612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.636612 (E_RNA) where: Base-Base interactions energy: -272.784 where: short stacking energy: -124.372 Base-Backbone interact. energy: -0.300 local terms energy: -133.552059 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -369.149321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.149321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.149321 (E_RNA) where: Base-Base interactions energy: -247.814 where: short stacking energy: -114.333 Base-Backbone interact. energy: -0.189 local terms energy: -121.145824 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -304.278955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.278955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.278955 (E_RNA) where: Base-Base interactions energy: -184.321 where: short stacking energy: -95.564 Base-Backbone interact. energy: -0.736 local terms energy: -119.222001 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -9.351 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -607.001902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.001902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.001902 (E_RNA) where: Base-Base interactions energy: -432.625 where: short stacking energy: -192.907 Base-Backbone interact. energy: 0.888 local terms energy: -175.264779 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -574.094459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.094459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.094459 (E_RNA) where: Base-Base interactions energy: -394.395 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.344 local terms energy: -179.355026 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -45.460 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -563.756223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.756223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.756223 (E_RNA) where: Base-Base interactions energy: -385.890 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.405 local terms energy: -177.461368 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -557.098962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.098962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.098962 (E_RNA) where: Base-Base interactions energy: -385.119 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.539 local terms energy: -171.440526 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.476 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: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -573.559997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.559997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.559997 (E_RNA) where: Base-Base interactions energy: -389.408 where: short stacking energy: -181.540 Base-Backbone interact. energy: -1.572 local terms energy: -182.579888 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -48.387 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -489.224958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.224958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.224958 (E_RNA) where: Base-Base interactions energy: -332.610 where: short stacking energy: -147.985 Base-Backbone interact. energy: 1.284 local terms energy: -157.899076 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -476.292522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.292522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.292522 (E_RNA) where: Base-Base interactions energy: -315.953 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.781 local terms energy: -159.558609 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -401.424888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.424888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.424888 (E_RNA) where: Base-Base interactions energy: -265.294 where: short stacking energy: -104.196 Base-Backbone interact. energy: -0.154 local terms energy: -135.976449 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -362.590706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.590706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.590706 (E_RNA) where: Base-Base interactions energy: -241.853 where: short stacking energy: -111.258 Base-Backbone interact. energy: -0.356 local terms energy: -120.382473 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -22.177 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: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -255.332916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.332916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.332916 (E_RNA) where: Base-Base interactions energy: -153.464 where: short stacking energy: -74.321 Base-Backbone interact. energy: -0.576 local terms energy: -101.293160 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -610.031682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.031682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.031682 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -186.393 Base-Backbone interact. energy: -0.006 local terms energy: -183.223117 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.611 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: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -574.299559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.299559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.299559 (E_RNA) where: Base-Base interactions energy: -405.642 where: short stacking energy: -176.742 Base-Backbone interact. energy: -0.703 local terms energy: -167.954678 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -565.346099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.346099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.346099 (E_RNA) where: Base-Base interactions energy: -397.362 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.010 local terms energy: -167.974761 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -581.064562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.064562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.064562 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -189.202 Base-Backbone interact. energy: -0.182 local terms energy: -164.869837 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -46.942 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: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -554.567416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.567416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.567416 (E_RNA) where: Base-Base interactions energy: -388.046 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.472 local terms energy: -166.049750 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -482.289660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.289660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.289660 (E_RNA) where: Base-Base interactions energy: -338.358 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.467 local terms energy: -143.464716 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -489.418020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.418020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.418020 (E_RNA) where: Base-Base interactions energy: -348.893 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.285 local terms energy: -140.239445 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -403.038205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.038205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.038205 (E_RNA) where: Base-Base interactions energy: -274.956 where: short stacking energy: -118.923 Base-Backbone interact. energy: -0.157 local terms energy: -127.925159 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -31.366 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -328.417081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.417081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.417081 (E_RNA) where: Base-Base interactions energy: -214.108 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.932 local terms energy: -113.376633 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -14.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -224.824283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.824283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.824283 (E_RNA) where: Base-Base interactions energy: -109.987 where: short stacking energy: -59.070 Base-Backbone interact. energy: -0.315 local terms energy: -114.521887 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -617.162724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.162724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.162724 (E_RNA) where: Base-Base interactions energy: -431.166 where: short stacking energy: -187.370 Base-Backbone interact. energy: -0.086 local terms energy: -185.911501 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -581.759855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.759855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759855 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -177.841 Base-Backbone interact. energy: 0.378 local terms energy: -171.753153 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.882 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: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -570.146837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.146837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.146837 (E_RNA) where: Base-Base interactions energy: -402.650 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.529 local terms energy: -166.967471 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -551.819334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.819334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819334 (E_RNA) where: Base-Base interactions energy: -387.687 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.718 local terms energy: -163.414279 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -46.187 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -552.852418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.852418 (E_RNA) where: Base-Base interactions energy: -381.452 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.057 local terms energy: -171.343466 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -497.716390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.716390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.716390 (E_RNA) where: Base-Base interactions energy: -363.261 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.088 local terms energy: -134.367895 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -486.158432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.158432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.158432 (E_RNA) where: Base-Base interactions energy: -328.246 where: short stacking energy: -146.250 Base-Backbone interact. energy: -1.274 local terms energy: -156.638469 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -396.429833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.429833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.429833 (E_RNA) where: Base-Base interactions energy: -262.948 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.326 local terms energy: -133.155933 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -364.134897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.134897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.134897 (E_RNA) where: Base-Base interactions energy: -236.174 where: short stacking energy: -103.000 Base-Backbone interact. energy: -0.627 local terms energy: -127.333953 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -188.646500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.646500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.646500 (E_RNA) where: Base-Base interactions energy: -92.937 where: short stacking energy: -68.522 Base-Backbone interact. energy: 1.318 local terms energy: -97.027509 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -4.657 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: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -613.688941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.688941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.688941 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -190.201 Base-Backbone interact. energy: 2.577 local terms energy: -179.278212 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -583.485926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.485926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.485926 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -177.159 Base-Backbone interact. energy: -0.088 local terms energy: -178.711068 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -23.168 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: 115 Temperature: 1.000000 Total energy: -577.095947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.095947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.095947 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -179.143 Base-Backbone interact. energy: -0.150 local terms energy: -176.190728 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -536.808458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.808458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.808458 (E_RNA) where: Base-Base interactions energy: -373.904 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.090 local terms energy: -162.815236 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -46.055 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: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -545.551866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.551866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.551866 (E_RNA) where: Base-Base interactions energy: -384.926 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.319 local terms energy: -160.306939 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -54.865 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -514.279760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.279760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.279760 (E_RNA) where: Base-Base interactions energy: -346.297 where: short stacking energy: -145.398 Base-Backbone interact. energy: 0.624 local terms energy: -168.607585 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -38.022 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: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -476.071402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.071402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.071402 (E_RNA) where: Base-Base interactions energy: -321.376 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.086 local terms energy: -154.610109 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -402.132719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.132719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.132719 (E_RNA) where: Base-Base interactions energy: -270.383 where: short stacking energy: -107.640 Base-Backbone interact. energy: -0.313 local terms energy: -131.436815 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -381.216152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.216152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.216152 (E_RNA) where: Base-Base interactions energy: -247.335 where: short stacking energy: -116.611 Base-Backbone interact. energy: 0.197 local terms energy: -134.078453 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -157.852956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.852956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.852956 (E_RNA) where: Base-Base interactions energy: -52.568 where: short stacking energy: -47.948 Base-Backbone interact. energy: -0.359 local terms energy: -104.926360 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -3.154 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.325507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.325507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.325507 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -183.565 Base-Backbone interact. energy: 3.228 local terms energy: -184.201330 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -49.249 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: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -576.868654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.868654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.868654 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -187.430 Base-Backbone interact. energy: -0.086 local terms energy: -169.074890 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -50.817 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: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -579.162223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.162223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.162223 (E_RNA) where: Base-Base interactions energy: -404.058 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.256 local terms energy: -174.847832 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -46.261 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: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -542.309057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.309057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.309057 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.466 local terms energy: -154.976648 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -44.800 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -502.923135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.923135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.923135 (E_RNA) where: Base-Base interactions energy: -348.700 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.128 local terms energy: -154.095361 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -539.565752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.565752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.565752 (E_RNA) where: Base-Base interactions energy: -374.812 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.074 local terms energy: -164.679498 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -456.237201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.237201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.237201 (E_RNA) where: Base-Base interactions energy: -319.659 where: short stacking energy: -142.860 Base-Backbone interact. energy: -1.205 local terms energy: -135.372870 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -16.800 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -400.426128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.426128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.426128 (E_RNA) where: Base-Base interactions energy: -280.582 where: short stacking energy: -116.652 Base-Backbone interact. energy: 3.075 local terms energy: -122.918761 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -365.608151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.608151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.608151 (E_RNA) where: Base-Base interactions energy: -248.884 where: short stacking energy: -108.418 Base-Backbone interact. energy: -1.448 local terms energy: -115.276355 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -19.597 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: 116 Temperature: 1.350000 Total energy: -191.114842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.114842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.114842 (E_RNA) where: Base-Base interactions energy: -109.737 where: short stacking energy: -69.320 Base-Backbone interact. energy: -0.243 local terms energy: -81.135209 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -2.539 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: 117 Temperature: 0.900000 Total energy: -614.884205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.884205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.884205 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -188.361 Base-Backbone interact. energy: -0.578 local terms energy: -189.289342 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -53.501 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: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -583.904526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.904526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.904526 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -180.713 Base-Backbone interact. energy: -0.068 local terms energy: -169.452971 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -570.566168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.566168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.566168 (E_RNA) where: Base-Base interactions energy: -401.563 where: short stacking energy: -178.130 Base-Backbone interact. energy: -0.199 local terms energy: -168.804555 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -544.786399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.786399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.786399 (E_RNA) where: Base-Base interactions energy: -390.818 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.315 local terms energy: -153.653836 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -41.917 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: 117 Temperature: 1.100000 Total energy: -510.561177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.561177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.561177 (E_RNA) where: Base-Base interactions energy: -350.842 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.126 local terms energy: -159.593169 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -559.844576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.844576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.844576 (E_RNA) where: Base-Base interactions energy: -391.620 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.058 local terms energy: -168.166189 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -481.726195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.726195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.726195 (E_RNA) where: Base-Base interactions energy: -354.486 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.340 local terms energy: -126.900724 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -407.408626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.408626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.408626 (E_RNA) where: Base-Base interactions energy: -275.958 where: short stacking energy: -120.268 Base-Backbone interact. energy: -0.288 local terms energy: -131.162404 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -363.567643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.567643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.567643 (E_RNA) where: Base-Base interactions energy: -233.134 where: short stacking energy: -116.847 Base-Backbone interact. energy: -0.730 local terms energy: -129.703655 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -24.856 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -247.729559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.729559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.729559 (E_RNA) where: Base-Base interactions energy: -137.368 where: short stacking energy: -75.417 Base-Backbone interact. energy: -0.517 local terms energy: -109.845182 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -6.758 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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -605.426632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.426632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.426632 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -190.626 Base-Backbone interact. energy: -1.228 local terms energy: -177.414128 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.472 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: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -581.695876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695876 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -174.809 Base-Backbone interact. energy: -0.157 local terms energy: -168.686053 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -574.475558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.475558 (E_RNA) where: Base-Base interactions energy: -405.163 where: short stacking energy: -182.873 Base-Backbone interact. energy: -1.043 local terms energy: -168.269377 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -551.711329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.711329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.711329 (E_RNA) where: Base-Base interactions energy: -380.772 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.744 local terms energy: -170.195638 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -544.171489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.171489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171489 (E_RNA) where: Base-Base interactions energy: -372.655 where: short stacking energy: -163.497 Base-Backbone interact. energy: 1.512 local terms energy: -173.028715 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -48.022 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: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -509.132978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.132978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.132978 (E_RNA) where: Base-Base interactions energy: -350.906 where: short stacking energy: -149.651 Base-Backbone interact. energy: -1.216 local terms energy: -157.011330 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -485.145863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.145863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.145863 (E_RNA) where: Base-Base interactions energy: -344.733 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.156 local terms energy: -140.256905 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -38.903 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: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -399.652733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.652733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.652733 (E_RNA) where: Base-Base interactions energy: -262.485 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.078 local terms energy: -137.089181 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -21.374 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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -370.852527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.852527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.852527 (E_RNA) where: Base-Base interactions energy: -257.940 where: short stacking energy: -120.212 Base-Backbone interact. energy: 1.462 local terms energy: -114.374623 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -267.184529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.184529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.184529 (E_RNA) where: Base-Base interactions energy: -149.305 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.240 local terms energy: -117.639483 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -609.374765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.374765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.374765 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -197.015 Base-Backbone interact. energy: -1.263 local terms energy: -173.386871 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.834 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: 119 Temperature: 0.950000 Total energy: -587.241094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.241094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241094 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -180.229 Base-Backbone interact. energy: -0.590 local terms energy: -176.309702 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -581.692581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.692581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.692581 (E_RNA) where: Base-Base interactions energy: -400.214 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.169 local terms energy: -181.309991 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -534.201871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.201871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.201871 (E_RNA) where: Base-Base interactions energy: -371.075 where: short stacking energy: -156.067 Base-Backbone interact. energy: -2.505 local terms energy: -160.622110 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -42.695 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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -539.633012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.633012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.633012 (E_RNA) where: Base-Base interactions energy: -374.785 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.188 local terms energy: -164.660041 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -507.515756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.515756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.515756 (E_RNA) where: Base-Base interactions energy: -348.499 where: short stacking energy: -147.201 Base-Backbone interact. energy: -1.783 local terms energy: -157.233703 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -491.962651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.962651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.962651 (E_RNA) where: Base-Base interactions energy: -355.401 where: short stacking energy: -140.167 Base-Backbone interact. energy: 0.443 local terms energy: -137.004669 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -399.441308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.441308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.441308 (E_RNA) where: Base-Base interactions energy: -279.938 where: short stacking energy: -117.986 Base-Backbone interact. energy: -0.292 local terms energy: -119.211512 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -372.864996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.864996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.864996 (E_RNA) where: Base-Base interactions energy: -252.483 where: short stacking energy: -116.151 Base-Backbone interact. energy: -0.480 local terms energy: -119.902331 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -273.779893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.779893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.779893 (E_RNA) where: Base-Base interactions energy: -172.395 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.673 local terms energy: -100.711505 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -13.297 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: 120 Temperature: 0.900000 Total energy: -597.728345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728345 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -191.607 Base-Backbone interact. energy: 0.381 local terms energy: -176.372150 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.319575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319575 (E_RNA) where: Base-Base interactions energy: -417.609 where: short stacking energy: -181.661 Base-Backbone interact. energy: -1.798 local terms energy: -179.912486 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -561.931653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.931653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.931653 (E_RNA) where: Base-Base interactions energy: -387.360 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.125 local terms energy: -174.446671 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -25.197 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: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -559.161033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.161033 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -175.264 Base-Backbone interact. energy: -0.913 local terms energy: -156.737209 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -527.339129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.339129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.339129 (E_RNA) where: Base-Base interactions energy: -374.787 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.067 local terms energy: -152.484748 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -495.427999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.427999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.427999 (E_RNA) where: Base-Base interactions energy: -343.403 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.090 local terms energy: -151.935191 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -44.151 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -504.795033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.795033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.795033 (E_RNA) where: Base-Base interactions energy: -356.756 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.146 local terms energy: -147.892911 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -407.284476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.284476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.284476 (E_RNA) where: Base-Base interactions energy: -295.312 where: short stacking energy: -129.326 Base-Backbone interact. energy: -0.385 local terms energy: -111.587571 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -286.123749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.123749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.123749 (E_RNA) where: Base-Base interactions energy: -162.081 where: short stacking energy: -93.613 Base-Backbone interact. energy: 0.194 local terms energy: -124.236928 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -14.097 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: 120 Temperature: 1.350000 Total energy: -339.866425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.866425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.866425 (E_RNA) where: Base-Base interactions energy: -220.279 where: short stacking energy: -92.854 Base-Backbone interact. energy: -0.149 local terms energy: -119.438550 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -593.724542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.724542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.724542 (E_RNA) where: Base-Base interactions energy: -400.274 where: short stacking energy: -181.918 Base-Backbone interact. energy: -0.825 local terms energy: -192.625314 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -609.086418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.086418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.086418 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -188.920 Base-Backbone interact. energy: -0.750 local terms energy: -183.822469 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -55.083 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -554.228482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.228482 (E_RNA) where: Base-Base interactions energy: -397.656 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.658 local terms energy: -155.913557 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -564.228537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.228537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228537 (E_RNA) where: Base-Base interactions energy: -393.541 where: short stacking energy: -178.105 Base-Backbone interact. energy: -0.415 local terms energy: -170.272514 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -49.145 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -537.336365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.336365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.336365 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.221 local terms energy: -158.512908 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -485.946928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.946928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.946928 (E_RNA) where: Base-Base interactions energy: -329.478 where: short stacking energy: -138.076 Base-Backbone interact. energy: -0.384 local terms energy: -156.085299 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -42.394 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -498.159358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.159358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.159358 (E_RNA) where: Base-Base interactions energy: -342.463 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.389 local terms energy: -155.306907 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -399.282878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.282878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.282878 (E_RNA) where: Base-Base interactions energy: -279.545 where: short stacking energy: -126.824 Base-Backbone interact. energy: -0.296 local terms energy: -119.441721 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -27.564 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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -271.551997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.551997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.551997 (E_RNA) where: Base-Base interactions energy: -171.610 where: short stacking energy: -85.728 Base-Backbone interact. energy: 0.460 local terms energy: -100.402808 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -350.863415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.863415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.863415 (E_RNA) where: Base-Base interactions energy: -244.075 where: short stacking energy: -109.898 Base-Backbone interact. energy: -0.072 local terms energy: -106.716825 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -610.365045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.365045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.365045 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -184.797 Base-Backbone interact. energy: -2.174 local terms energy: -184.596635 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.516 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: 122 Temperature: 0.950000 Total energy: -598.930453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.930453 (E_RNA) where: Base-Base interactions energy: -415.115 where: short stacking energy: -184.548 Base-Backbone interact. energy: -0.008 local terms energy: -183.807023 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -568.258994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.258994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258994 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.918 local terms energy: -170.314305 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -549.462433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.462433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.462433 (E_RNA) where: Base-Base interactions energy: -391.070 where: short stacking energy: -160.513 Base-Backbone interact. energy: 0.140 local terms energy: -158.532965 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -491.830494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.830494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.830494 (E_RNA) where: Base-Base interactions energy: -344.101 where: short stacking energy: -154.491 Base-Backbone interact. energy: 0.139 local terms energy: -147.867986 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -528.094486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.094486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.094486 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -167.078 Base-Backbone interact. energy: -2.170 local terms energy: -150.744391 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -44.304 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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -481.875870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.875870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.875870 (E_RNA) where: Base-Base interactions energy: -335.175 where: short stacking energy: -135.923 Base-Backbone interact. energy: 1.377 local terms energy: -148.077579 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -33.403 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: 122 Temperature: 1.250000 Total energy: -411.050160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.050160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.050160 (E_RNA) where: Base-Base interactions energy: -286.665 where: short stacking energy: -130.608 Base-Backbone interact. energy: -0.637 local terms energy: -123.748115 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -379.686047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.686047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.686047 (E_RNA) where: Base-Base interactions energy: -245.625 where: short stacking energy: -110.872 Base-Backbone interact. energy: -1.620 local terms energy: -132.440347 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.729 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: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -255.657226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.657226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.657226 (E_RNA) where: Base-Base interactions energy: -149.865 where: short stacking energy: -80.164 Base-Backbone interact. energy: 1.292 local terms energy: -107.084410 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -609.487284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.487284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.487284 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -179.242 Base-Backbone interact. energy: -0.097 local terms energy: -189.908182 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -591.158115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.158115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.158115 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -189.969 Base-Backbone interact. energy: -0.044 local terms energy: -175.815992 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -54.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -569.251521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.251521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.251521 (E_RNA) where: Base-Base interactions energy: -389.020 where: short stacking energy: -179.191 Base-Backbone interact. energy: -0.044 local terms energy: -180.187714 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -52.934 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -545.471992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.471992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.471992 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -162.240 Base-Backbone interact. energy: 1.318 local terms energy: -152.556272 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -37.985 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: 123 Temperature: 1.100000 Total energy: -494.933735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.933735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.933735 (E_RNA) where: Base-Base interactions energy: -333.363 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.841 local terms energy: -160.729323 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -40.401 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -482.056897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.056897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.056897 (E_RNA) where: Base-Base interactions energy: -336.655 where: short stacking energy: -146.158 Base-Backbone interact. energy: -1.311 local terms energy: -144.090787 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -511.321535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.321535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.321535 (E_RNA) where: Base-Base interactions energy: -355.528 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.689 local terms energy: -155.104879 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -380.380098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.380098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.380098 (E_RNA) where: Base-Base interactions energy: -255.235 where: short stacking energy: -118.861 Base-Backbone interact. energy: 0.113 local terms energy: -125.257418 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -389.972171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.972171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.972171 (E_RNA) where: Base-Base interactions energy: -260.033 where: short stacking energy: -109.696 Base-Backbone interact. energy: -0.344 local terms energy: -129.595172 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -270.058126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.058126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.058126 (E_RNA) where: Base-Base interactions energy: -148.169 where: short stacking energy: -67.521 Base-Backbone interact. energy: -0.513 local terms energy: -121.375403 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -580.640461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.640461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.640461 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.125 local terms energy: -176.930576 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -600.753731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.753731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.753731 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -178.461 Base-Backbone interact. energy: -0.936 local terms energy: -176.347838 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -570.202715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.202715 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.043 local terms energy: -171.949140 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -537.619389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.619389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.619389 (E_RNA) where: Base-Base interactions energy: -388.791 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.338 local terms energy: -148.490643 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -17.192 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: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -527.917080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.917080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.917080 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.311 local terms energy: -140.205719 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -514.608629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.608629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.608629 (E_RNA) where: Base-Base interactions energy: -352.496 where: short stacking energy: -153.437 Base-Backbone interact. energy: 0.696 local terms energy: -162.808397 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -21.257 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: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -523.438002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.438002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.438002 (E_RNA) where: Base-Base interactions energy: -365.000 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.101 local terms energy: -158.337113 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -402.397502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.397502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.397502 (E_RNA) where: Base-Base interactions energy: -262.448 where: short stacking energy: -128.236 Base-Backbone interact. energy: 1.290 local terms energy: -141.238914 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -400.054715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.054715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.054715 (E_RNA) where: Base-Base interactions energy: -268.661 where: short stacking energy: -121.054 Base-Backbone interact. energy: 0.057 local terms energy: -131.450916 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -27.407 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: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -270.358280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.358280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.358280 (E_RNA) where: Base-Base interactions energy: -160.626 where: short stacking energy: -85.096 Base-Backbone interact. energy: 0.877 local terms energy: -110.609086 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -596.906980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.906980 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -185.765 Base-Backbone interact. energy: 0.675 local terms energy: -177.357991 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -601.536790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.536790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.536790 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -178.143 Base-Backbone interact. energy: -1.956 local terms energy: -177.599760 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -558.794319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.794319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.794319 (E_RNA) where: Base-Base interactions energy: -392.784 where: short stacking energy: -161.052 Base-Backbone interact. energy: 0.219 local terms energy: -166.229126 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -539.946017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.946017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.946017 (E_RNA) where: Base-Base interactions energy: -383.705 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.117 local terms energy: -156.124147 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -514.302390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.302390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.302390 (E_RNA) where: Base-Base interactions energy: -366.604 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.210 local terms energy: -147.489041 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -523.272421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.272421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.272421 (E_RNA) where: Base-Base interactions energy: -362.457 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.355 local terms energy: -160.459837 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -484.308134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.308134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.308134 (E_RNA) where: Base-Base interactions energy: -340.662 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.108 local terms energy: -143.538482 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -398.886722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.886722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.886722 (E_RNA) where: Base-Base interactions energy: -270.818 where: short stacking energy: -117.352 Base-Backbone interact. energy: -0.999 local terms energy: -127.069414 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -26.219 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: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -360.550415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.550415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.550415 (E_RNA) where: Base-Base interactions energy: -232.092 where: short stacking energy: -108.182 Base-Backbone interact. energy: -0.740 local terms energy: -127.718036 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -277.884497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.884497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.884497 (E_RNA) where: Base-Base interactions energy: -170.322 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.283 local terms energy: -107.279960 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -17.955 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: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -599.562805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.562805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.562805 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -171.008 Base-Backbone interact. energy: 2.674 local terms energy: -185.218855 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -586.568375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.568375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.568375 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -187.310 Base-Backbone interact. energy: -0.026 local terms energy: -175.511889 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -50.969 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: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -568.000328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.000328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.000328 (E_RNA) where: Base-Base interactions energy: -400.615 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.300 local terms energy: -167.085983 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -543.023985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.023985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.023985 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.392 local terms energy: -155.027818 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -34.449 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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -492.787780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.787780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.787780 (E_RNA) where: Base-Base interactions energy: -350.983 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.229 local terms energy: -141.575753 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -535.562017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.562017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.562017 (E_RNA) where: Base-Base interactions energy: -366.239 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.705 local terms energy: -168.617371 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -441.014102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.014102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.014102 (E_RNA) where: Base-Base interactions energy: -306.642 where: short stacking energy: -130.731 Base-Backbone interact. energy: -0.890 local terms energy: -133.481593 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -469.450154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.450154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.450154 (E_RNA) where: Base-Base interactions energy: -343.731 where: short stacking energy: -151.287 Base-Backbone interact. energy: 2.345 local terms energy: -128.063702 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -353.085448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.085448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.085448 (E_RNA) where: Base-Base interactions energy: -237.146 where: short stacking energy: -118.874 Base-Backbone interact. energy: -0.441 local terms energy: -115.498609 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -19.813 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -279.868619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.868619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.868619 (E_RNA) where: Base-Base interactions energy: -164.516 where: short stacking energy: -85.859 Base-Backbone interact. energy: 1.594 local terms energy: -116.947351 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -604.037344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.037344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037344 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -186.083 Base-Backbone interact. energy: -0.005 local terms energy: -174.587662 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -579.137882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.137882 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -177.696 Base-Backbone interact. energy: 4.119 local terms energy: -166.670547 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -577.507399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507399 (E_RNA) where: Base-Base interactions energy: -398.847 where: short stacking energy: -175.758 Base-Backbone interact. energy: -0.135 local terms energy: -178.525083 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -26.782 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -534.553884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.553884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.553884 (E_RNA) where: Base-Base interactions energy: -372.913 where: short stacking energy: -160.080 Base-Backbone interact. energy: 0.107 local terms energy: -161.748400 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -512.496967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.496967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496967 (E_RNA) where: Base-Base interactions energy: -360.103 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.492 local terms energy: -151.902215 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -534.878077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.878077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.878077 (E_RNA) where: Base-Base interactions energy: -369.799 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.239 local terms energy: -164.839710 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -421.953597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.953597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.953597 (E_RNA) where: Base-Base interactions energy: -286.740 where: short stacking energy: -125.929 Base-Backbone interact. energy: -0.045 local terms energy: -135.168861 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -18.338 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: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -464.638523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.638523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.638523 (E_RNA) where: Base-Base interactions energy: -319.125 where: short stacking energy: -140.747 Base-Backbone interact. energy: -1.236 local terms energy: -144.277202 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -352.408884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.408884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.408884 (E_RNA) where: Base-Base interactions energy: -228.434 where: short stacking energy: -105.744 Base-Backbone interact. energy: -0.446 local terms energy: -123.528511 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -14.223 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: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -273.616474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.616474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.616474 (E_RNA) where: Base-Base interactions energy: -156.612 where: short stacking energy: -78.004 Base-Backbone interact. energy: -0.368 local terms energy: -116.636375 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -605.007392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.007392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.007392 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -188.704 Base-Backbone interact. energy: -0.013 local terms energy: -178.656763 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -51.518 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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -591.617471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.617471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.617471 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -187.194 Base-Backbone interact. energy: 0.344 local terms energy: -181.355861 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -54.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -573.229802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229802 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -177.121 Base-Backbone interact. energy: -0.584 local terms energy: -164.674259 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -551.110557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.110557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110557 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.628 local terms energy: -153.178263 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -546.916890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.916890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.916890 (E_RNA) where: Base-Base interactions energy: -381.724 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.072 local terms energy: -165.121269 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -503.817333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.817333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.817333 (E_RNA) where: Base-Base interactions energy: -346.327 where: short stacking energy: -140.780 Base-Backbone interact. energy: -0.082 local terms energy: -157.408283 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -479.773373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.773373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.773373 (E_RNA) where: Base-Base interactions energy: -333.081 where: short stacking energy: -143.913 Base-Backbone interact. energy: 0.636 local terms energy: -147.328456 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -441.362213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.362213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.362213 (E_RNA) where: Base-Base interactions energy: -305.044 where: short stacking energy: -122.206 Base-Backbone interact. energy: 0.602 local terms energy: -136.920464 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -340.627013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.627013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.627013 (E_RNA) where: Base-Base interactions energy: -221.921 where: short stacking energy: -100.509 Base-Backbone interact. energy: -0.321 local terms energy: -118.385056 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -259.340715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.340715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.340715 (E_RNA) where: Base-Base interactions energy: -148.399 where: short stacking energy: -72.793 Base-Backbone interact. energy: -0.389 local terms energy: -110.551859 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -599.063684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.063684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.063684 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -174.641 Base-Backbone interact. energy: -1.224 local terms energy: -177.832074 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -574.179949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.179949 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -174.216 Base-Backbone interact. energy: -0.362 local terms energy: -167.908010 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -573.697803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.697803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697803 (E_RNA) where: Base-Base interactions energy: -409.340 where: short stacking energy: -176.905 Base-Backbone interact. energy: -0.729 local terms energy: -163.628522 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -544.249897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.249897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.249897 (E_RNA) where: Base-Base interactions energy: -378.233 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.577 local terms energy: -165.439539 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -531.695712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.695712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695712 (E_RNA) where: Base-Base interactions energy: -377.954 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.532 local terms energy: -153.210137 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -505.989334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.989334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.989334 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -150.310 Base-Backbone interact. energy: 0.029 local terms energy: -149.298128 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -40.998 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: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -488.599287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.599287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.599287 (E_RNA) where: Base-Base interactions energy: -338.795 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.128 local terms energy: -149.676619 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -418.609981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.609981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.609981 (E_RNA) where: Base-Base interactions energy: -270.245 where: short stacking energy: -128.260 Base-Backbone interact. energy: 1.080 local terms energy: -149.444083 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -345.288163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.288163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.288163 (E_RNA) where: Base-Base interactions energy: -209.545 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.350 local terms energy: -135.393430 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -257.968009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.968009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.968009 (E_RNA) where: Base-Base interactions energy: -156.071 where: short stacking energy: -83.576 Base-Backbone interact. energy: 3.495 local terms energy: -105.391761 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -13.383 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -610.198660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.198660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.198660 (E_RNA) where: Base-Base interactions energy: -434.353 where: short stacking energy: -189.585 Base-Backbone interact. energy: 0.641 local terms energy: -176.487330 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -587.097672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.097672 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -180.052 Base-Backbone interact. energy: -0.057 local terms energy: -173.635946 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -571.018230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.018230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.018230 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.377 local terms energy: -175.892933 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -543.325606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.325606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.325606 (E_RNA) where: Base-Base interactions energy: -380.104 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.881 local terms energy: -162.339966 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -21.417 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -502.823107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.823107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.823107 (E_RNA) where: Base-Base interactions energy: -359.014 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.277 local terms energy: -143.531512 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -510.615700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.615700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.615700 (E_RNA) where: Base-Base interactions energy: -362.256 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.719 local terms energy: -147.640035 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -488.239374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.239374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.239374 (E_RNA) where: Base-Base interactions energy: -345.932 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.833 local terms energy: -141.474260 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -15.598 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -396.734744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.734744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.734744 (E_RNA) where: Base-Base interactions energy: -271.443 where: short stacking energy: -126.044 Base-Backbone interact. energy: -1.001 local terms energy: -124.291651 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -361.111616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.111616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.111616 (E_RNA) where: Base-Base interactions energy: -246.850 where: short stacking energy: -120.145 Base-Backbone interact. energy: -0.376 local terms energy: -113.885495 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -12.453 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: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -291.371842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.371842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.371842 (E_RNA) where: Base-Base interactions energy: -169.072 where: short stacking energy: -92.882 Base-Backbone interact. energy: -0.505 local terms energy: -121.794875 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -22.325 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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -599.210080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.210080 (E_RNA) where: Base-Base interactions energy: -414.782 where: short stacking energy: -184.897 Base-Backbone interact. energy: -0.312 local terms energy: -184.116587 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -582.566629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.566629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.566629 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.245 local terms energy: -173.483967 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -572.979043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.979043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979043 (E_RNA) where: Base-Base interactions energy: -392.909 where: short stacking energy: -179.011 Base-Backbone interact. energy: -0.025 local terms energy: -180.045426 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -48.994 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: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -536.770209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.770209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.770209 (E_RNA) where: Base-Base interactions energy: -373.754 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.692 local terms energy: -162.323940 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -516.529271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.529271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.529271 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.248 local terms energy: -150.350803 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -540.020617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.020617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.020617 (E_RNA) where: Base-Base interactions energy: -383.081 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.074 local terms energy: -156.865513 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -45.456 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: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -476.865746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.865746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.865746 (E_RNA) where: Base-Base interactions energy: -342.736 where: short stacking energy: -135.907 Base-Backbone interact. energy: -1.148 local terms energy: -132.981559 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -33.626 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -383.833295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.833295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.833295 (E_RNA) where: Base-Base interactions energy: -252.436 where: short stacking energy: -120.295 Base-Backbone interact. energy: 0.324 local terms energy: -131.721107 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -385.450100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.450100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.450100 (E_RNA) where: Base-Base interactions energy: -259.040 where: short stacking energy: -115.130 Base-Backbone interact. energy: -0.711 local terms energy: -125.699549 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -258.841613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.841613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.841613 (E_RNA) where: Base-Base interactions energy: -155.097 where: short stacking energy: -75.281 Base-Backbone interact. energy: 5.805 local terms energy: -109.549751 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -590.872965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.872965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.872965 (E_RNA) where: Base-Base interactions energy: -413.024 where: short stacking energy: -183.341 Base-Backbone interact. energy: -2.163 local terms energy: -175.686040 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -48.749 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: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -582.367080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.367080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367080 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -179.938 Base-Backbone interact. energy: -0.218 local terms energy: -161.881648 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -553.589652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.589652 (E_RNA) where: Base-Base interactions energy: -391.853 where: short stacking energy: -160.613 Base-Backbone interact. energy: -1.262 local terms energy: -160.474416 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -559.051808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.051808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.051808 (E_RNA) where: Base-Base interactions energy: -389.072 where: short stacking energy: -166.529 Base-Backbone interact. energy: -1.505 local terms energy: -168.475167 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -550.107434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.107434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.107434 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.132 local terms energy: -168.009367 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -508.551140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.551140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.551140 (E_RNA) where: Base-Base interactions energy: -349.910 where: short stacking energy: -157.272 Base-Backbone interact. energy: 1.628 local terms energy: -160.269079 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -489.423763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.423763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.423763 (E_RNA) where: Base-Base interactions energy: -354.263 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.140 local terms energy: -135.020613 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -363.604485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.604485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.604485 (E_RNA) where: Base-Base interactions energy: -240.047 where: short stacking energy: -102.268 Base-Backbone interact. energy: -0.790 local terms energy: -122.767265 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -393.759637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.759637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.759637 (E_RNA) where: Base-Base interactions energy: -270.161 where: short stacking energy: -114.449 Base-Backbone interact. energy: -0.053 local terms energy: -123.545670 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -22.246 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: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -276.860325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.860325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.860325 (E_RNA) where: Base-Base interactions energy: -162.633 where: short stacking energy: -88.026 Base-Backbone interact. energy: 0.414 local terms energy: -114.641270 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -13.067 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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -586.292417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.292417 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -175.966 Base-Backbone interact. energy: -0.238 local terms energy: -178.926633 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -593.526391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.526391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.526391 (E_RNA) where: Base-Base interactions energy: -421.707 where: short stacking energy: -183.240 Base-Backbone interact. energy: -0.009 local terms energy: -171.809685 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.267 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -559.083963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.083963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.083963 (E_RNA) where: Base-Base interactions energy: -393.503 where: short stacking energy: -161.798 Base-Backbone interact. energy: -1.427 local terms energy: -164.154104 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -43.226 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: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -559.754846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.754846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.754846 (E_RNA) where: Base-Base interactions energy: -384.845 where: short stacking energy: -175.090 Base-Backbone interact. energy: -0.225 local terms energy: -174.684358 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -22.632 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: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -557.926692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.926692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.926692 (E_RNA) where: Base-Base interactions energy: -394.216 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.340 local terms energy: -163.370698 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.085 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -507.587138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.587138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.587138 (E_RNA) where: Base-Base interactions energy: -347.070 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.013 local terms energy: -160.504118 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -480.587220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.587220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.587220 (E_RNA) where: Base-Base interactions energy: -337.393 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.480 local terms energy: -142.713923 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -408.450331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.450331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.450331 (E_RNA) where: Base-Base interactions energy: -271.504 where: short stacking energy: -115.452 Base-Backbone interact. energy: -0.709 local terms energy: -136.236822 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -20.967 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: 133 Temperature: 1.300000 Total energy: -350.279177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.279177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.279177 (E_RNA) where: Base-Base interactions energy: -214.757 where: short stacking energy: -91.335 Base-Backbone interact. energy: -0.519 local terms energy: -135.002876 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -260.339030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.339030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.339030 (E_RNA) where: Base-Base interactions energy: -164.240 where: short stacking energy: -72.054 Base-Backbone interact. energy: 1.691 local terms energy: -97.790100 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -603.356299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356299 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -185.825 Base-Backbone interact. energy: -0.109 local terms energy: -177.490251 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -49.918 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: 134 Temperature: 0.950000 Total energy: -587.477840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.477840 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.669 local terms energy: -173.414485 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -573.973436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.973436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.973436 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -175.031 Base-Backbone interact. energy: -0.003 local terms energy: -175.522629 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -541.114844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.114844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.114844 (E_RNA) where: Base-Base interactions energy: -377.877 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.114 local terms energy: -163.123082 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.713 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -523.694426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.694426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.694426 (E_RNA) where: Base-Base interactions energy: -373.516 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.137 local terms energy: -150.041569 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -507.272808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.272808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.272808 (E_RNA) where: Base-Base interactions energy: -373.146 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.956 local terms energy: -133.170916 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -492.494712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.494712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.494712 (E_RNA) where: Base-Base interactions energy: -343.931 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.351 local terms energy: -148.212514 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -37.692 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: 134 Temperature: 1.250000 Total energy: -388.491768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.491768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.491768 (E_RNA) where: Base-Base interactions energy: -257.567 where: short stacking energy: -116.904 Base-Backbone interact. energy: -0.646 local terms energy: -130.279246 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -361.275457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.275457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.275457 (E_RNA) where: Base-Base interactions energy: -234.888 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.199 local terms energy: -126.188955 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -265.673965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.673965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.673965 (E_RNA) where: Base-Base interactions energy: -152.697 where: short stacking energy: -79.446 Base-Backbone interact. energy: -0.119 local terms energy: -112.858554 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -1.242 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: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -605.034214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.034214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.034214 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -184.027 Base-Backbone interact. energy: -1.568 local terms energy: -185.272415 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -55.396 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: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -594.030365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.030365 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -191.467 Base-Backbone interact. energy: -0.086 local terms energy: -184.158009 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -56.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -572.249731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.249731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249731 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -180.266 Base-Backbone interact. energy: -1.091 local terms energy: -165.166132 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -562.920980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.920980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.920980 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.115 local terms energy: -169.047754 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -522.170169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.170169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.170169 (E_RNA) where: Base-Base interactions energy: -362.219 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.680 local terms energy: -159.271512 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -43.612 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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -501.616110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.616110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.616110 (E_RNA) where: Base-Base interactions energy: -361.155 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.054 local terms energy: -140.407409 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -39.460 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -487.496945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.496945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.496945 (E_RNA) where: Base-Base interactions energy: -344.237 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.462 local terms energy: -142.798543 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -395.472328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.472328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.472328 (E_RNA) where: Base-Base interactions energy: -269.035 where: short stacking energy: -125.828 Base-Backbone interact. energy: 0.097 local terms energy: -126.534343 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -358.058516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.058516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.058516 (E_RNA) where: Base-Base interactions energy: -238.071 where: short stacking energy: -93.250 Base-Backbone interact. energy: 0.095 local terms energy: -120.082916 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -254.126329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.126329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.126329 (E_RNA) where: Base-Base interactions energy: -144.173 where: short stacking energy: -80.184 Base-Backbone interact. energy: -1.014 local terms energy: -108.938797 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -604.948243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.948243 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -184.163 Base-Backbone interact. energy: -0.810 local terms energy: -182.187370 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -29.753 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: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -591.233076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.233076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233076 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -181.896 Base-Backbone interact. energy: -0.824 local terms energy: -175.955737 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -571.512063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.512063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.512063 (E_RNA) where: Base-Base interactions energy: -405.275 where: short stacking energy: -176.939 Base-Backbone interact. energy: -0.159 local terms energy: -166.078485 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -560.459257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.459257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459257 (E_RNA) where: Base-Base interactions energy: -397.975 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.412 local terms energy: -162.072538 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -42.742 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -490.737027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.737027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.737027 (E_RNA) where: Base-Base interactions energy: -342.977 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.240 local terms energy: -147.520786 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -42.755 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: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -523.345832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.345832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.345832 (E_RNA) where: Base-Base interactions energy: -383.349 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.710 local terms energy: -139.287097 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -432.915978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.915978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.915978 (E_RNA) where: Base-Base interactions energy: -292.865 where: short stacking energy: -121.511 Base-Backbone interact. energy: 0.034 local terms energy: -140.085288 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -453.879402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.879402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.879402 (E_RNA) where: Base-Base interactions energy: -315.692 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.071 local terms energy: -138.116444 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -275.022276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.022276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.022276 (E_RNA) where: Base-Base interactions energy: -166.251 where: short stacking energy: -91.252 Base-Backbone interact. energy: 1.882 local terms energy: -110.653546 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -8.600 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: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -354.395704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.395704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.395704 (E_RNA) where: Base-Base interactions energy: -232.975 where: short stacking energy: -115.923 Base-Backbone interact. energy: 0.969 local terms energy: -122.389322 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -619.691960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.691960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.691960 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -192.663 Base-Backbone interact. energy: -0.170 local terms energy: -184.009454 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -587.198853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.198853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198853 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -175.331 Base-Backbone interact. energy: -0.128 local terms energy: -184.510827 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -51.670 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -579.343973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.343973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.343973 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -172.752 Base-Backbone interact. energy: -0.042 local terms energy: -175.984923 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -53.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -529.367735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.367735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.367735 (E_RNA) where: Base-Base interactions energy: -360.668 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.507 local terms energy: -168.193047 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -552.524345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.524345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524345 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.298 local terms energy: -165.082480 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -509.800415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.800415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.800415 (E_RNA) where: Base-Base interactions energy: -352.233 where: short stacking energy: -139.507 Base-Backbone interact. energy: -1.602 local terms energy: -155.965044 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -438.221311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.221311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.221311 (E_RNA) where: Base-Base interactions energy: -297.257 where: short stacking energy: -136.437 Base-Backbone interact. energy: -0.453 local terms energy: -140.510980 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -19.291 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: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -451.299130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.299130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.299130 (E_RNA) where: Base-Base interactions energy: -302.424 where: short stacking energy: -137.864 Base-Backbone interact. energy: -0.325 local terms energy: -148.550187 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -273.969046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.969046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.969046 (E_RNA) where: Base-Base interactions energy: -151.658 where: short stacking energy: -77.084 Base-Backbone interact. energy: 0.579 local terms energy: -122.890031 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -365.537629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.537629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.537629 (E_RNA) where: Base-Base interactions energy: -252.643 where: short stacking energy: -111.417 Base-Backbone interact. energy: -0.551 local terms energy: -112.343998 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -25.883 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: 138 Temperature: 0.900000 Total energy: -592.225640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225640 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -181.457 Base-Backbone interact. energy: 0.858 local terms energy: -175.477298 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -595.838643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.838643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.838643 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -174.966 Base-Backbone interact. energy: 0.421 local terms energy: -181.112795 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -551.150289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.150289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.150289 (E_RNA) where: Base-Base interactions energy: -384.458 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.378 local terms energy: -166.314367 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -578.000679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.000679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000679 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -185.267 Base-Backbone interact. energy: -2.216 local terms energy: -163.989028 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -49.524 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -500.475806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.475806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.475806 (E_RNA) where: Base-Base interactions energy: -346.470 where: short stacking energy: -148.108 Base-Backbone interact. energy: 0.210 local terms energy: -154.215876 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -34.824 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -536.884011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.884011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.884011 (E_RNA) where: Base-Base interactions energy: -375.515 where: short stacking energy: -156.890 Base-Backbone interact. energy: -1.040 local terms energy: -160.329811 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -471.442614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.442614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.442614 (E_RNA) where: Base-Base interactions energy: -322.905 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.170 local terms energy: -148.366944 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -413.764955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.764955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.764955 (E_RNA) where: Base-Base interactions energy: -267.532 where: short stacking energy: -123.727 Base-Backbone interact. energy: 2.117 local terms energy: -148.350520 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -29.129 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -388.265726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.265726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.265726 (E_RNA) where: Base-Base interactions energy: -247.950 where: short stacking energy: -122.823 Base-Backbone interact. energy: -0.021 local terms energy: -140.294125 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -31.136 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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -267.527736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.527736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.527736 (E_RNA) where: Base-Base interactions energy: -160.295 where: short stacking energy: -85.088 Base-Backbone interact. energy: 1.483 local terms energy: -108.715711 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -13.887 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: 139 Temperature: 0.900000 Total energy: -592.914077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.914077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.914077 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -182.893 Base-Backbone interact. energy: 0.214 local terms energy: -176.790359 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -599.334628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334628 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -179.395 Base-Backbone interact. energy: 0.217 local terms energy: -174.629224 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -564.019431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.019431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.019431 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.547 local terms energy: -153.703390 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -559.209328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.209328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.209328 (E_RNA) where: Base-Base interactions energy: -374.681 where: short stacking energy: -177.067 Base-Backbone interact. energy: -2.139 local terms energy: -182.388986 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -55.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -496.348625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.348625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348625 (E_RNA) where: Base-Base interactions energy: -349.042 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.329 local terms energy: -146.976952 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -521.303677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.303677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.303677 (E_RNA) where: Base-Base interactions energy: -363.525 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.087 local terms energy: -157.692614 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -467.869840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.869840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.869840 (E_RNA) where: Base-Base interactions energy: -337.232 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.161 local terms energy: -130.477264 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -415.214588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.214588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.214588 (E_RNA) where: Base-Base interactions energy: -286.829 where: short stacking energy: -130.069 Base-Backbone interact. energy: -1.214 local terms energy: -127.172334 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -9.475 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -371.304070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.304070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.304070 (E_RNA) where: Base-Base interactions energy: -247.254 where: short stacking energy: -116.005 Base-Backbone interact. energy: -0.663 local terms energy: -123.386983 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -22.566 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: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -287.679286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.679286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.679286 (E_RNA) where: Base-Base interactions energy: -180.049 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.707 local terms energy: -106.922750 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -18.610 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: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -611.079056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.079056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.079056 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -184.624 Base-Backbone interact. energy: 0.604 local terms energy: -180.718069 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -587.487696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.487696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.487696 (E_RNA) where: Base-Base interactions energy: -412.030 where: short stacking energy: -182.390 Base-Backbone interact. energy: -0.074 local terms energy: -175.384015 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -571.428274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.428274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.428274 (E_RNA) where: Base-Base interactions energy: -395.310 where: short stacking energy: -176.836 Base-Backbone interact. energy: -1.173 local terms energy: -174.944915 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -549.989909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.989909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989909 (E_RNA) where: Base-Base interactions energy: -392.394 where: short stacking energy: -166.355 Base-Backbone interact. energy: -1.234 local terms energy: -156.361814 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.961 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: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -543.566117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.566117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.566117 (E_RNA) where: Base-Base interactions energy: -395.016 where: short stacking energy: -166.437 Base-Backbone interact. energy: 0.469 local terms energy: -149.018797 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -39.145 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: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -476.921569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.921569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.921569 (E_RNA) where: Base-Base interactions energy: -337.298 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.566 local terms energy: -139.057736 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -469.397827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.397827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.397827 (E_RNA) where: Base-Base interactions energy: -330.561 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.771 local terms energy: -138.065105 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -407.564907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.564907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.564907 (E_RNA) where: Base-Base interactions energy: -283.332 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.169 local terms energy: -124.064237 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -23.277 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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -365.138426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.138426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.138426 (E_RNA) where: Base-Base interactions energy: -254.905 where: short stacking energy: -112.380 Base-Backbone interact. energy: 0.190 local terms energy: -110.423637 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -260.786372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.786372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.786372 (E_RNA) where: Base-Base interactions energy: -145.851 where: short stacking energy: -80.342 Base-Backbone interact. energy: -0.282 local terms energy: -114.653380 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.643 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) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -605.863491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.863491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.863491 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -188.294 Base-Backbone interact. energy: -0.497 local terms energy: -178.159575 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -587.639483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.639483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.639483 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.747 local terms energy: -175.696340 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -575.677296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.677296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.677296 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -178.297 Base-Backbone interact. energy: -0.317 local terms energy: -177.810862 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -556.453056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.453056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453056 (E_RNA) where: Base-Base interactions energy: -388.479 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.461 local terms energy: -167.513173 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -532.863823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.863823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.863823 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.500 local terms energy: -155.396144 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -510.522239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.522239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.522239 (E_RNA) where: Base-Base interactions energy: -351.316 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.366 local terms energy: -158.840759 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -470.175352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.175352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.175352 (E_RNA) where: Base-Base interactions energy: -310.798 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.572 local terms energy: -158.805044 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -403.361932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.361932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.361932 (E_RNA) where: Base-Base interactions energy: -283.274 where: short stacking energy: -137.456 Base-Backbone interact. energy: 0.897 local terms energy: -120.984990 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -371.817713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.817713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.817713 (E_RNA) where: Base-Base interactions energy: -252.428 where: short stacking energy: -121.482 Base-Backbone interact. energy: -0.459 local terms energy: -118.931193 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -256.100006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.100006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.100006 (E_RNA) where: Base-Base interactions energy: -151.447 where: short stacking energy: -73.568 Base-Backbone interact. energy: -0.133 local terms energy: -104.519861 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -15.748 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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -613.016687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.016687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.016687 (E_RNA) where: Base-Base interactions energy: -421.832 where: short stacking energy: -188.058 Base-Backbone interact. energy: -0.270 local terms energy: -190.915499 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -584.797895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.797895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797895 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -175.390 Base-Backbone interact. energy: -1.305 local terms energy: -174.674239 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -567.809311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.809311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809311 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.110 local terms energy: -161.894480 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -22.698 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: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -565.452162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.452162 (E_RNA) where: Base-Base interactions energy: -403.410 where: short stacking energy: -174.752 Base-Backbone interact. energy: 3.693 local terms energy: -165.735401 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -18.004 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: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -548.499320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.499320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.499320 (E_RNA) where: Base-Base interactions energy: -380.217 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.362 local terms energy: -167.920229 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -510.097919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.097919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.097919 (E_RNA) where: Base-Base interactions energy: -361.903 where: short stacking energy: -146.784 Base-Backbone interact. energy: -1.144 local terms energy: -147.050968 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -471.068800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.068800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.068800 (E_RNA) where: Base-Base interactions energy: -331.810 where: short stacking energy: -141.118 Base-Backbone interact. energy: 0.948 local terms energy: -140.206953 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -411.139544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.139544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.139544 (E_RNA) where: Base-Base interactions energy: -275.863 where: short stacking energy: -121.927 Base-Backbone interact. energy: -0.598 local terms energy: -134.678505 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -14.717 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: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -361.407204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.407204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.407204 (E_RNA) where: Base-Base interactions energy: -234.717 where: short stacking energy: -104.196 Base-Backbone interact. energy: -0.783 local terms energy: -125.906982 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -273.329157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.329157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.329157 (E_RNA) where: Base-Base interactions energy: -170.085 where: short stacking energy: -82.663 Base-Backbone interact. energy: -0.480 local terms energy: -102.764024 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -9.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -612.680961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.680961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.680961 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -192.025 Base-Backbone interact. energy: -0.004 local terms energy: -178.589098 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -573.608777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.608777 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -177.266 Base-Backbone interact. energy: -0.306 local terms energy: -164.807136 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -23.606 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: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -579.582841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.582841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.582841 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -182.104 Base-Backbone interact. energy: 0.882 local terms energy: -170.570585 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -568.149508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.149508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.149508 (E_RNA) where: Base-Base interactions energy: -394.017 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.145 local terms energy: -173.987806 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -24.481 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -533.180375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.180375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.180375 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -153.751 Base-Backbone interact. energy: 1.717 local terms energy: -167.307869 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -535.816604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.816604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.816604 (E_RNA) where: Base-Base interactions energy: -394.436 where: short stacking energy: -158.382 Base-Backbone interact. energy: 3.613 local terms energy: -144.994217 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -33.963 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: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -492.248223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.248223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.248223 (E_RNA) where: Base-Base interactions energy: -335.908 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.943 local terms energy: -155.397313 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -404.453778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.453778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.453778 (E_RNA) where: Base-Base interactions energy: -268.790 where: short stacking energy: -116.575 Base-Backbone interact. energy: -0.118 local terms energy: -135.546069 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -345.649844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.649844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.649844 (E_RNA) where: Base-Base interactions energy: -236.754 where: short stacking energy: -101.806 Base-Backbone interact. energy: -0.169 local terms energy: -108.726545 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -22.687 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: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -299.243513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.243513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.243513 (E_RNA) where: Base-Base interactions energy: -191.447 where: short stacking energy: -89.843 Base-Backbone interact. energy: -0.161 local terms energy: -107.636014 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -9.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -607.475218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.475218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.475218 (E_RNA) where: Base-Base interactions energy: -435.214 where: short stacking energy: -193.099 Base-Backbone interact. energy: -0.425 local terms energy: -171.835972 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -49.509 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: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -570.519874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.519874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519874 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -174.698 Base-Backbone interact. energy: -0.408 local terms energy: -170.318899 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -567.004281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.004281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.004281 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.276 local terms energy: -164.582333 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -46.593 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: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -571.806975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.806975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.806975 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -178.198 Base-Backbone interact. energy: -0.443 local terms energy: -166.808360 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -56.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -530.857313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.857313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.857313 (E_RNA) where: Base-Base interactions energy: -365.136 where: short stacking energy: -159.223 Base-Backbone interact. energy: 0.748 local terms energy: -166.468695 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -42.471 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -526.734945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.734945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.734945 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.018 local terms energy: -138.171469 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -17.615 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -492.535663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.535663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.535663 (E_RNA) where: Base-Base interactions energy: -337.293 where: short stacking energy: -157.105 Base-Backbone interact. energy: 0.696 local terms energy: -155.938263 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.819 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: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -398.081480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.081480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.081480 (E_RNA) where: Base-Base interactions energy: -263.091 where: short stacking energy: -119.963 Base-Backbone interact. energy: -1.093 local terms energy: -133.897296 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -369.217819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.217819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.217819 (E_RNA) where: Base-Base interactions energy: -257.156 where: short stacking energy: -109.984 Base-Backbone interact. energy: -0.330 local terms energy: -111.731918 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -250.471720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.471720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.471720 (E_RNA) where: Base-Base interactions energy: -151.933 where: short stacking energy: -79.071 Base-Backbone interact. energy: 3.235 local terms energy: -101.773466 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -11.617 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: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -610.866798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.866798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.866798 (E_RNA) where: Base-Base interactions energy: -437.928 where: short stacking energy: -190.628 Base-Backbone interact. energy: -0.641 local terms energy: -172.297001 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -52.992 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -576.747001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.747001 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.280 local terms energy: -173.172764 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -566.317115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.317115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.317115 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.725 local terms energy: -164.668145 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -46.621 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: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -572.569062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.569062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.569062 (E_RNA) where: Base-Base interactions energy: -396.664 where: short stacking energy: -182.177 Base-Backbone interact. energy: -0.110 local terms energy: -175.794463 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -540.479172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.479172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.479172 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -162.694 Base-Backbone interact. energy: 0.097 local terms energy: -149.787938 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.864 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: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -515.130901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.130901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.130901 (E_RNA) where: Base-Base interactions energy: -367.350 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.043 local terms energy: -147.737756 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -45.304 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: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -486.576071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.576071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.576071 (E_RNA) where: Base-Base interactions energy: -346.609 where: short stacking energy: -144.039 Base-Backbone interact. energy: 1.236 local terms energy: -141.202326 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -361.239383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.239383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.239383 (E_RNA) where: Base-Base interactions energy: -245.477 where: short stacking energy: -106.715 Base-Backbone interact. energy: -0.453 local terms energy: -115.309296 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -13.763 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: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -382.126934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.126934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.126934 (E_RNA) where: Base-Base interactions energy: -254.202 where: short stacking energy: -116.756 Base-Backbone interact. energy: -1.276 local terms energy: -126.648087 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -266.278263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.278263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.278263 (E_RNA) where: Base-Base interactions energy: -167.917 where: short stacking energy: -88.343 Base-Backbone interact. energy: -0.452 local terms energy: -97.909080 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -613.262360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.262360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.262360 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -179.786 Base-Backbone interact. energy: -1.406 local terms energy: -185.934866 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -54.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -586.126569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.126569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.126569 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -182.034 Base-Backbone interact. energy: -0.459 local terms energy: -183.513892 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -569.316689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.316689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.316689 (E_RNA) where: Base-Base interactions energy: -405.127 where: short stacking energy: -179.095 Base-Backbone interact. energy: -0.155 local terms energy: -164.033857 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -568.540777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.540777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.540777 (E_RNA) where: Base-Base interactions energy: -389.978 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.353 local terms energy: -178.210307 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -513.470932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.470932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.470932 (E_RNA) where: Base-Base interactions energy: -353.859 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.688 local terms energy: -158.924055 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.839 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -507.276108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.276108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.276108 (E_RNA) where: Base-Base interactions energy: -363.015 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.155 local terms energy: -144.106164 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -17.698 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: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -515.138653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.138653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.138653 (E_RNA) where: Base-Base interactions energy: -355.922 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.038 local terms energy: -159.178277 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -43.519 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: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -361.798314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.798314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.798314 (E_RNA) where: Base-Base interactions energy: -254.629 where: short stacking energy: -124.169 Base-Backbone interact. energy: 1.717 local terms energy: -108.886546 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -410.759815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.759815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.759815 (E_RNA) where: Base-Base interactions energy: -271.039 where: short stacking energy: -115.689 Base-Backbone interact. energy: -0.424 local terms energy: -139.297349 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -268.647948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.647948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.647948 (E_RNA) where: Base-Base interactions energy: -159.709 where: short stacking energy: -89.950 Base-Backbone interact. energy: -0.066 local terms energy: -108.872985 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -607.440998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.440998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.440998 (E_RNA) where: Base-Base interactions energy: -434.670 where: short stacking energy: -185.692 Base-Backbone interact. energy: -1.047 local terms energy: -171.723692 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -580.547935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.547935 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -184.507 Base-Backbone interact. energy: -0.748 local terms energy: -181.562704 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -570.836349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.836349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.836349 (E_RNA) where: Base-Base interactions energy: -409.208 where: short stacking energy: -176.617 Base-Backbone interact. energy: 1.020 local terms energy: -162.648312 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -521.803749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.803749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.803749 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -147.084 Base-Backbone interact. energy: 0.355 local terms energy: -158.931284 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -563.486225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.486225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.486225 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -170.973 Base-Backbone interact. energy: -1.591 local terms energy: -166.348912 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -508.860127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.860127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.860127 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -159.079 Base-Backbone interact. energy: 0.357 local terms energy: -142.989665 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -471.976233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.976233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.976233 (E_RNA) where: Base-Base interactions energy: -333.471 where: short stacking energy: -150.841 Base-Backbone interact. energy: -2.255 local terms energy: -136.250368 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -407.291297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.291297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.291297 (E_RNA) where: Base-Base interactions energy: -273.983 where: short stacking energy: -121.867 Base-Backbone interact. energy: 0.251 local terms energy: -133.558485 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -369.650356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.650356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.650356 (E_RNA) where: Base-Base interactions energy: -239.292 where: short stacking energy: -105.550 Base-Backbone interact. energy: -1.005 local terms energy: -129.354041 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -22.253 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: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -248.586280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.586280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.586280 (E_RNA) where: Base-Base interactions energy: -140.673 where: short stacking energy: -76.584 Base-Backbone interact. energy: -0.543 local terms energy: -107.370760 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -12.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -587.875727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.875727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875727 (E_RNA) where: Base-Base interactions energy: -407.032 where: short stacking energy: -187.513 Base-Backbone interact. energy: -0.150 local terms energy: -180.694212 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -598.321605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.321605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.321605 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -180.005 Base-Backbone interact. energy: 0.014 local terms energy: -171.604954 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -53.130 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: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -547.186149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.186149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.186149 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.099 local terms energy: -161.994807 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -560.778998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778998 (E_RNA) where: Base-Base interactions energy: -396.017 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.080 local terms energy: -164.681921 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -555.217444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.217444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.217444 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -174.479 Base-Backbone interact. energy: -0.047 local terms energy: -160.748291 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -493.187735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.187735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.187735 (E_RNA) where: Base-Base interactions energy: -361.121 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.704 local terms energy: -131.362788 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -472.237128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.237128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.237128 (E_RNA) where: Base-Base interactions energy: -319.354 where: short stacking energy: -140.555 Base-Backbone interact. energy: -1.072 local terms energy: -151.810781 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -413.125782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.125782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.125782 (E_RNA) where: Base-Base interactions energy: -274.437 where: short stacking energy: -127.589 Base-Backbone interact. energy: -0.096 local terms energy: -138.592150 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -356.501907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.501907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.501907 (E_RNA) where: Base-Base interactions energy: -229.440 where: short stacking energy: -101.334 Base-Backbone interact. energy: 0.281 local terms energy: -127.342963 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -23.407 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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -267.428739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.428739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.428739 (E_RNA) where: Base-Base interactions energy: -162.620 where: short stacking energy: -85.667 Base-Backbone interact. energy: 2.071 local terms energy: -106.879677 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -598.689940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.689940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.689940 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -184.330 Base-Backbone interact. energy: -1.183 local terms energy: -176.346229 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -599.384260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.384260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.384260 (E_RNA) where: Base-Base interactions energy: -425.917 where: short stacking energy: -186.506 Base-Backbone interact. energy: -1.101 local terms energy: -172.366399 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -535.116816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.116816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.116816 (E_RNA) where: Base-Base interactions energy: -375.307 where: short stacking energy: -165.496 Base-Backbone interact. energy: 1.203 local terms energy: -161.012711 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -571.007738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.007738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.007738 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.851 local terms energy: -164.499667 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -551.250664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.250664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.250664 (E_RNA) where: Base-Base interactions energy: -387.895 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.127 local terms energy: -163.228414 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -48.958 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -515.012880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.012880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.012880 (E_RNA) where: Base-Base interactions energy: -358.358 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.914 local terms energy: -155.740915 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -437.958178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.958178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.958178 (E_RNA) where: Base-Base interactions energy: -298.407 where: short stacking energy: -129.430 Base-Backbone interact. energy: -0.112 local terms energy: -139.439653 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -32.385 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -409.434213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.434213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.434213 (E_RNA) where: Base-Base interactions energy: -265.908 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.112 local terms energy: -143.413859 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -18.381 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -372.421770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.421770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.421770 (E_RNA) where: Base-Base interactions energy: -249.663 where: short stacking energy: -110.335 Base-Backbone interact. energy: 0.792 local terms energy: -123.550786 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -16.177 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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -251.014458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.014458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.014458 (E_RNA) where: Base-Base interactions energy: -137.587 where: short stacking energy: -71.443 Base-Backbone interact. energy: 1.269 local terms energy: -114.696419 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -594.135474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.135474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135474 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -191.086 Base-Backbone interact. energy: -0.999 local terms energy: -178.550120 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -595.959604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.959604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959604 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -176.918 Base-Backbone interact. energy: -1.781 local terms energy: -173.426468 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -567.272750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.272750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.272750 (E_RNA) where: Base-Base interactions energy: -392.565 where: short stacking energy: -170.825 Base-Backbone interact. energy: -1.098 local terms energy: -173.610205 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.934 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -524.884111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.884111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.884111 (E_RNA) where: Base-Base interactions energy: -367.784 where: short stacking energy: -158.238 Base-Backbone interact. energy: 0.608 local terms energy: -157.708132 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -530.130659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.130659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.130659 (E_RNA) where: Base-Base interactions energy: -361.896 where: short stacking energy: -167.631 Base-Backbone interact. energy: -1.092 local terms energy: -167.142824 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -539.917921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.917921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.917921 (E_RNA) where: Base-Base interactions energy: -383.510 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.976 local terms energy: -155.431378 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.502 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: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -448.793501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.793501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.793501 (E_RNA) where: Base-Base interactions energy: -295.955 where: short stacking energy: -128.492 Base-Backbone interact. energy: -0.087 local terms energy: -152.750856 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -36.515 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: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -422.661088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.661088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.661088 (E_RNA) where: Base-Base interactions energy: -281.985 where: short stacking energy: -124.705 Base-Backbone interact. energy: -1.706 local terms energy: -138.970275 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -366.810222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.810222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.810222 (E_RNA) where: Base-Base interactions energy: -241.917 where: short stacking energy: -110.542 Base-Backbone interact. energy: 0.671 local terms energy: -125.564291 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.744 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -270.276056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.276056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.276056 (E_RNA) where: Base-Base interactions energy: -158.971 where: short stacking energy: -86.801 Base-Backbone interact. energy: 0.264 local terms energy: -111.569121 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -9.577 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: 151 Temperature: 0.900000 Total energy: -593.337174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337174 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -186.635 Base-Backbone interact. energy: -0.253 local terms energy: -180.368691 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -54.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -601.880844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.880844 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -183.468 Base-Backbone interact. energy: -0.911 local terms energy: -179.814036 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -561.451924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.451924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.451924 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.562 local terms energy: -155.210611 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -543.985870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.985870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.985870 (E_RNA) where: Base-Base interactions energy: -387.533 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.833 local terms energy: -155.619875 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -518.296429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.296429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.296429 (E_RNA) where: Base-Base interactions energy: -354.570 where: short stacking energy: -157.219 Base-Backbone interact. energy: -1.222 local terms energy: -162.503930 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -529.165542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.165542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.165542 (E_RNA) where: Base-Base interactions energy: -381.628 where: short stacking energy: -162.491 Base-Backbone interact. energy: 0.078 local terms energy: -147.615268 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -463.517375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.517375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.517375 (E_RNA) where: Base-Base interactions energy: -328.921 where: short stacking energy: -137.052 Base-Backbone interact. energy: -0.397 local terms energy: -134.198983 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -395.714807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.714807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.714807 (E_RNA) where: Base-Base interactions energy: -259.771 where: short stacking energy: -111.571 Base-Backbone interact. energy: -0.644 local terms energy: -135.299968 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -383.286335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.286335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.286335 (E_RNA) where: Base-Base interactions energy: -268.724 where: short stacking energy: -120.382 Base-Backbone interact. energy: 0.160 local terms energy: -114.722592 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -276.781143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.781143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.781143 (E_RNA) where: Base-Base interactions energy: -166.692 where: short stacking energy: -96.891 Base-Backbone interact. energy: 2.712 local terms energy: -112.800661 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -13.113 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: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -603.507434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.507434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507434 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -183.818 Base-Backbone interact. energy: -0.326 local terms energy: -178.022258 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -53.454 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: 152 Temperature: 0.950000 Total energy: -587.821624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.821624 (E_RNA) where: Base-Base interactions energy: -412.764 where: short stacking energy: -190.772 Base-Backbone interact. energy: -0.289 local terms energy: -174.769211 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -22.824 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -566.199747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.199747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.199747 (E_RNA) where: Base-Base interactions energy: -396.992 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.111 local terms energy: -169.097332 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -539.992060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.992060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.992060 (E_RNA) where: Base-Base interactions energy: -383.190 where: short stacking energy: -151.692 Base-Backbone interact. energy: -1.043 local terms energy: -155.758183 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -561.750224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.750224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.750224 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -176.761 Base-Backbone interact. energy: -0.240 local terms energy: -161.600431 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -508.788670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.788670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.788670 (E_RNA) where: Base-Base interactions energy: -359.963 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.361 local terms energy: -148.464402 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -462.845998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.845998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.845998 (E_RNA) where: Base-Base interactions energy: -323.767 where: short stacking energy: -135.357 Base-Backbone interact. energy: 0.794 local terms energy: -139.873055 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -30.627 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: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -373.235779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.235779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.235779 (E_RNA) where: Base-Base interactions energy: -234.907 where: short stacking energy: -114.387 Base-Backbone interact. energy: -0.328 local terms energy: -138.000914 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -379.951947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.951947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.951947 (E_RNA) where: Base-Base interactions energy: -249.467 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.636 local terms energy: -129.848959 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -30.551 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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -263.647574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.647574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.647574 (E_RNA) where: Base-Base interactions energy: -159.886 where: short stacking energy: -80.258 Base-Backbone interact. energy: -0.510 local terms energy: -103.251054 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -18.955 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: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -601.562846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562846 (E_RNA) where: Base-Base interactions energy: -416.755 where: short stacking energy: -191.230 Base-Backbone interact. energy: -0.590 local terms energy: -184.218098 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -582.267041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.267041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.267041 (E_RNA) where: Base-Base interactions energy: -395.741 where: short stacking energy: -175.772 Base-Backbone interact. energy: -0.778 local terms energy: -185.748904 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -576.517446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.517446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517446 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -183.421 Base-Backbone interact. energy: -0.474 local terms energy: -165.662636 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -556.312445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.312445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.312445 (E_RNA) where: Base-Base interactions energy: -401.515 where: short stacking energy: -170.106 Base-Backbone interact. energy: -1.609 local terms energy: -153.188423 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -518.701458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.701458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.701458 (E_RNA) where: Base-Base interactions energy: -367.140 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.608 local terms energy: -150.953534 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -41.732 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: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -524.503609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.503609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.503609 (E_RNA) where: Base-Base interactions energy: -372.480 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.158 local terms energy: -151.866129 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -44.552 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -478.263934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.263934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.263934 (E_RNA) where: Base-Base interactions energy: -327.644 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.184 local terms energy: -150.435909 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -415.682871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.682871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.682871 (E_RNA) where: Base-Base interactions energy: -292.839 where: short stacking energy: -124.493 Base-Backbone interact. energy: -0.644 local terms energy: -122.199929 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -20.991 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: 153 Temperature: 1.300000 Total energy: -352.779046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.779046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.779046 (E_RNA) where: Base-Base interactions energy: -236.779 where: short stacking energy: -103.928 Base-Backbone interact. energy: -0.150 local terms energy: -115.849542 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -288.667983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.667983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.667983 (E_RNA) where: Base-Base interactions energy: -194.217 where: short stacking energy: -86.751 Base-Backbone interact. energy: 0.282 local terms energy: -94.733348 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -14.972 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: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -594.093574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.093574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.093574 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -183.077 Base-Backbone interact. energy: -0.409 local terms energy: -180.942523 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -571.465505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.465505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.465505 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -163.336 Base-Backbone interact. energy: 0.849 local terms energy: -176.239294 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -584.705157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705157 (E_RNA) where: Base-Base interactions energy: -409.356 where: short stacking energy: -190.663 Base-Backbone interact. energy: -1.842 local terms energy: -173.507452 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -549.750256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.750256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.750256 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -165.629 Base-Backbone interact. energy: 0.486 local terms energy: -165.000576 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -511.231236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.231236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.231236 (E_RNA) where: Base-Base interactions energy: -351.497 where: short stacking energy: -147.846 Base-Backbone interact. energy: 0.210 local terms energy: -159.943931 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -41.855 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -513.884865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.884865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.884865 (E_RNA) where: Base-Base interactions energy: -354.689 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.079 local terms energy: -159.117507 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -472.313437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.313437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.313437 (E_RNA) where: Base-Base interactions energy: -337.881 where: short stacking energy: -136.993 Base-Backbone interact. energy: -0.112 local terms energy: -134.320638 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -405.773968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.773968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.773968 (E_RNA) where: Base-Base interactions energy: -281.857 where: short stacking energy: -127.882 Base-Backbone interact. energy: -1.054 local terms energy: -122.863686 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -355.874952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.874952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.874952 (E_RNA) where: Base-Base interactions energy: -228.791 where: short stacking energy: -97.657 Base-Backbone interact. energy: -1.240 local terms energy: -125.843923 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -16.856 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: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -269.788048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.788048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.788048 (E_RNA) where: Base-Base interactions energy: -164.656 where: short stacking energy: -87.834 Base-Backbone interact. energy: -0.368 local terms energy: -104.763383 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -604.848387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.848387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.848387 (E_RNA) where: Base-Base interactions energy: -424.613 where: short stacking energy: -189.087 Base-Backbone interact. energy: -1.423 local terms energy: -178.811826 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -600.208686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.208686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.208686 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -180.099 Base-Backbone interact. energy: -0.182 local terms energy: -188.162003 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -25.620 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: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -569.218995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.218995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.218995 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.183 local terms energy: -171.854687 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -567.700100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.700100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.700100 (E_RNA) where: Base-Base interactions energy: -395.488 where: short stacking energy: -178.583 Base-Backbone interact. energy: -0.008 local terms energy: -172.203184 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.407 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -524.061402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.061402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.061402 (E_RNA) where: Base-Base interactions energy: -358.604 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.165 local terms energy: -165.292067 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -515.907065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.907065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.907065 (E_RNA) where: Base-Base interactions energy: -364.264 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.159 local terms energy: -151.484064 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -45.930 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -468.578539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.578539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.578539 (E_RNA) where: Base-Base interactions energy: -325.386 where: short stacking energy: -135.665 Base-Backbone interact. energy: -0.498 local terms energy: -142.694232 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -32.395 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -374.412779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.412779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.412779 (E_RNA) where: Base-Base interactions energy: -252.047 where: short stacking energy: -107.749 Base-Backbone interact. energy: -0.531 local terms energy: -121.834945 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -21.154 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: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -404.654764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.654764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.654764 (E_RNA) where: Base-Base interactions energy: -281.502 where: short stacking energy: -123.668 Base-Backbone interact. energy: -0.109 local terms energy: -123.043347 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -29.148 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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -284.093942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.093942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.093942 (E_RNA) where: Base-Base interactions energy: -169.909 where: short stacking energy: -84.347 Base-Backbone interact. energy: -0.761 local terms energy: -113.424821 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -609.951597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.951597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.951597 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -184.293 Base-Backbone interact. energy: -1.161 local terms energy: -176.970076 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.181 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: 156 Temperature: 0.950000 Total energy: -586.554564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.554564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.554564 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.125 local terms energy: -184.302999 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -28.945 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: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -574.834136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.834136 (E_RNA) where: Base-Base interactions energy: -397.741 where: short stacking energy: -182.727 Base-Backbone interact. energy: -0.128 local terms energy: -176.964828 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -560.347056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.347056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.347056 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.114 local terms energy: -162.836368 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -526.914323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.914323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.914323 (E_RNA) where: Base-Base interactions energy: -367.006 where: short stacking energy: -150.750 Base-Backbone interact. energy: -0.047 local terms energy: -159.861032 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -20.167 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: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -515.163280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.163280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.163280 (E_RNA) where: Base-Base interactions energy: -360.648 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.125 local terms energy: -154.390426 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -489.400859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.400859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.400859 (E_RNA) where: Base-Base interactions energy: -343.265 where: short stacking energy: -154.237 Base-Backbone interact. energy: 3.397 local terms energy: -149.532042 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -377.633603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.633603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.633603 (E_RNA) where: Base-Base interactions energy: -246.092 where: short stacking energy: -109.831 Base-Backbone interact. energy: -0.791 local terms energy: -130.751090 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -24.782 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: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -392.173466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.173466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.173466 (E_RNA) where: Base-Base interactions energy: -269.938 where: short stacking energy: -122.486 Base-Backbone interact. energy: -1.392 local terms energy: -120.843946 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -286.931949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.931949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.931949 (E_RNA) where: Base-Base interactions energy: -177.871 where: short stacking energy: -88.030 Base-Backbone interact. energy: 0.446 local terms energy: -109.506742 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -616.019988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.019988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.019988 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -180.428 Base-Backbone interact. energy: -0.116 local terms energy: -190.693114 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -53.488 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: 157 Temperature: 0.950000 Total energy: -589.895079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.895079 (E_RNA) where: Base-Base interactions energy: -410.535 where: short stacking energy: -187.281 Base-Backbone interact. energy: -0.001 local terms energy: -179.358639 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -579.948942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.948942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948942 (E_RNA) where: Base-Base interactions energy: -410.435 where: short stacking energy: -177.337 Base-Backbone interact. energy: -0.760 local terms energy: -168.753546 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -545.151987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.151987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.151987 (E_RNA) where: Base-Base interactions energy: -382.450 where: short stacking energy: -164.783 Base-Backbone interact. energy: -1.302 local terms energy: -161.400463 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -550.688971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.688971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.688971 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -177.119 Base-Backbone interact. energy: -0.226 local terms energy: -154.837473 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -499.578867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.578867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.578867 (E_RNA) where: Base-Base interactions energy: -346.144 where: short stacking energy: -150.260 Base-Backbone interact. energy: -0.163 local terms energy: -153.271539 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -480.691526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.691526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.691526 (E_RNA) where: Base-Base interactions energy: -320.648 where: short stacking energy: -150.610 Base-Backbone interact. energy: -1.135 local terms energy: -158.908738 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -36.376 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: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -413.358262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.358262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.358262 (E_RNA) where: Base-Base interactions energy: -274.362 where: short stacking energy: -118.503 Base-Backbone interact. energy: -1.240 local terms energy: -137.755820 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -370.740131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.740131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.740131 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -104.002 Base-Backbone interact. energy: -0.194 local terms energy: -112.308670 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.297 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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -286.750722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.750722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.750722 (E_RNA) where: Base-Base interactions energy: -170.996 where: short stacking energy: -77.645 Base-Backbone interact. energy: 1.292 local terms energy: -117.046211 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -612.931519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.931519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.931519 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -187.284 Base-Backbone interact. energy: -0.008 local terms energy: -184.073836 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -583.599558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.599558 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.150 local terms energy: -186.422878 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -548.570870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.570870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.570870 (E_RNA) where: Base-Base interactions energy: -375.870 where: short stacking energy: -176.192 Base-Backbone interact. energy: -0.100 local terms energy: -172.601115 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -563.001551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.001551 (E_RNA) where: Base-Base interactions energy: -397.465 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.414 local terms energy: -165.122504 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -549.210049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.210049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.210049 (E_RNA) where: Base-Base interactions energy: -393.946 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.978 local terms energy: -154.285933 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -519.843012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.843012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.843012 (E_RNA) where: Base-Base interactions energy: -358.413 where: short stacking energy: -157.459 Base-Backbone interact. energy: -1.335 local terms energy: -160.094472 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -425.622242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.622242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.622242 (E_RNA) where: Base-Base interactions energy: -285.527 where: short stacking energy: -127.734 Base-Backbone interact. energy: -0.204 local terms energy: -139.891081 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -446.604436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.604436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.604436 (E_RNA) where: Base-Base interactions energy: -303.525 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.238 local terms energy: -142.841699 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -34.669 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: 158 Temperature: 1.300000 Total energy: -361.184669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.184669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.184669 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -109.511 Base-Backbone interact. energy: -0.163 local terms energy: -107.853040 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -23.009 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: 158 Temperature: 1.350000 Total energy: -288.187021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.187021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.187021 (E_RNA) where: Base-Base interactions energy: -171.471 where: short stacking energy: -82.494 Base-Backbone interact. energy: 3.113 local terms energy: -119.828145 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.568052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.568052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.568052 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -185.689 Base-Backbone interact. energy: -0.430 local terms energy: -187.194710 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -21.191 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: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -590.459954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.459954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459954 (E_RNA) where: Base-Base interactions energy: -424.283 where: short stacking energy: -181.388 Base-Backbone interact. energy: -0.728 local terms energy: -165.448589 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -556.714425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.714425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714425 (E_RNA) where: Base-Base interactions energy: -393.088 where: short stacking energy: -182.415 Base-Backbone interact. energy: -0.086 local terms energy: -163.539739 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -559.398760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.398760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.398760 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.206 local terms energy: -163.113241 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -546.232078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.232078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.232078 (E_RNA) where: Base-Base interactions energy: -381.918 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.148 local terms energy: -164.166353 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -20.682 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: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -512.240586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.240586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.240586 (E_RNA) where: Base-Base interactions energy: -373.766 where: short stacking energy: -159.364 Base-Backbone interact. energy: 0.928 local terms energy: -139.403252 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -428.810516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.810516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.810516 (E_RNA) where: Base-Base interactions energy: -295.828 where: short stacking energy: -131.819 Base-Backbone interact. energy: -2.003 local terms energy: -130.979205 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -451.437626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.437626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.437626 (E_RNA) where: Base-Base interactions energy: -310.397 where: short stacking energy: -138.696 Base-Backbone interact. energy: -0.344 local terms energy: -140.696862 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -368.901673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.901673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.901673 (E_RNA) where: Base-Base interactions energy: -255.432 where: short stacking energy: -123.086 Base-Backbone interact. energy: -0.661 local terms energy: -112.808267 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -322.359228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.359228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.359228 (E_RNA) where: Base-Base interactions energy: -199.395 where: short stacking energy: -90.744 Base-Backbone interact. energy: -1.561 local terms energy: -121.403084 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -590.977864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.977864 (E_RNA) where: Base-Base interactions energy: -402.535 where: short stacking energy: -176.193 Base-Backbone interact. energy: -0.141 local terms energy: -188.301900 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -49.421 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: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -609.511244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.511244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.511244 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -193.265 Base-Backbone interact. energy: -0.045 local terms energy: -176.749714 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -577.578904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.578904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.578904 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -175.357 Base-Backbone interact. energy: -0.755 local terms energy: -171.713350 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -549.917603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.917603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917603 (E_RNA) where: Base-Base interactions energy: -374.176 where: short stacking energy: -168.894 Base-Backbone interact. energy: 0.172 local terms energy: -175.912806 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.129 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -532.082026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.082026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.082026 (E_RNA) where: Base-Base interactions energy: -371.208 where: short stacking energy: -171.529 Base-Backbone interact. energy: 0.755 local terms energy: -161.628667 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -524.391184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.391184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.391184 (E_RNA) where: Base-Base interactions energy: -364.657 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.069 local terms energy: -159.665236 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -458.169376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.169376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.169376 (E_RNA) where: Base-Base interactions energy: -310.044 where: short stacking energy: -141.279 Base-Backbone interact. energy: -0.190 local terms energy: -147.935679 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -400.440672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.440672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.440672 (E_RNA) where: Base-Base interactions energy: -261.890 where: short stacking energy: -116.631 Base-Backbone interact. energy: -2.253 local terms energy: -136.297911 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.571 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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -374.370439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.370439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.370439 (E_RNA) where: Base-Base interactions energy: -248.104 where: short stacking energy: -112.461 Base-Backbone interact. energy: -0.456 local terms energy: -125.811117 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -22.612 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -273.986503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.986503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.986503 (E_RNA) where: Base-Base interactions energy: -170.254 where: short stacking energy: -77.780 Base-Backbone interact. energy: -0.420 local terms energy: -103.312090 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -10.673 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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -601.798866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798866 (E_RNA) where: Base-Base interactions energy: -417.768 where: short stacking energy: -186.831 Base-Backbone interact. energy: -0.127 local terms energy: -183.904048 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -588.151152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.151152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.151152 (E_RNA) where: Base-Base interactions energy: -398.944 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.028 local terms energy: -189.179228 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -55.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -588.507745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.507745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507745 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -177.948 Base-Backbone interact. energy: 1.228 local terms energy: -178.845607 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -48.668 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -564.768243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.768243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.768243 (E_RNA) where: Base-Base interactions energy: -393.351 where: short stacking energy: -178.046 Base-Backbone interact. energy: -1.106 local terms energy: -170.312074 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -525.243968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.243968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.243968 (E_RNA) where: Base-Base interactions energy: -364.480 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.106 local terms energy: -160.657516 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -547.628694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.628694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628694 (E_RNA) where: Base-Base interactions energy: -384.245 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.639 local terms energy: -162.744600 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -45.473 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -456.734452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.734452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.734452 (E_RNA) where: Base-Base interactions energy: -311.462 where: short stacking energy: -144.258 Base-Backbone interact. energy: -1.338 local terms energy: -143.934217 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -17.878 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -402.004674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.004674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.004674 (E_RNA) where: Base-Base interactions energy: -267.434 where: short stacking energy: -124.696 Base-Backbone interact. energy: -0.437 local terms energy: -134.133478 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -383.550105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.550105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.550105 (E_RNA) where: Base-Base interactions energy: -253.856 where: short stacking energy: -110.838 Base-Backbone interact. energy: -0.031 local terms energy: -129.663040 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -264.150399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.150399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.150399 (E_RNA) where: Base-Base interactions energy: -144.813 where: short stacking energy: -77.530 Base-Backbone interact. energy: 0.522 local terms energy: -119.859328 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -16.269 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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -604.206821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.206821 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -175.311 Base-Backbone interact. energy: 0.596 local terms energy: -190.010461 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -584.243613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.243613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.243613 (E_RNA) where: Base-Base interactions energy: -403.364 where: short stacking energy: -183.468 Base-Backbone interact. energy: -0.030 local terms energy: -180.849477 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -28.377 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -594.169246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169246 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -177.583 Base-Backbone interact. energy: 0.165 local terms energy: -168.015318 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -542.260935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.260935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.260935 (E_RNA) where: Base-Base interactions energy: -376.056 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.610 local terms energy: -165.595579 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -547.736261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.736261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.736261 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.663 local terms energy: -171.926528 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -490.439076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.439076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.439076 (E_RNA) where: Base-Base interactions energy: -341.720 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.112 local terms energy: -148.607359 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -412.361093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.361093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.361093 (E_RNA) where: Base-Base interactions energy: -292.198 where: short stacking energy: -125.628 Base-Backbone interact. energy: -0.589 local terms energy: -119.573713 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -28.626 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: 162 Temperature: 1.250000 Total energy: -451.912710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.912710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.912710 (E_RNA) where: Base-Base interactions energy: -305.235 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.669 local terms energy: -146.009147 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -38.054 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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -364.229045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.229045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.229045 (E_RNA) where: Base-Base interactions energy: -239.563 where: short stacking energy: -108.575 Base-Backbone interact. energy: -2.132 local terms energy: -122.534109 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -259.797134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.797134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.797134 (E_RNA) where: Base-Base interactions energy: -162.748 where: short stacking energy: -85.064 Base-Backbone interact. energy: -0.744 local terms energy: -96.305181 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -605.225008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.225008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.225008 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -187.085 Base-Backbone interact. energy: -0.067 local terms energy: -187.716647 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -52.333 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: 163 Temperature: 0.950000 Total energy: -603.865585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.865585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.865585 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -195.193 Base-Backbone interact. energy: -0.322 local terms energy: -176.708041 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -576.342721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342721 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.614 local terms energy: -183.140329 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -53.511 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: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -545.368426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.368426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.368426 (E_RNA) where: Base-Base interactions energy: -390.204 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.369 local terms energy: -154.794701 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -530.328331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.328331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.328331 (E_RNA) where: Base-Base interactions energy: -368.425 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.021 local terms energy: -161.881605 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -488.554556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.554556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.554556 (E_RNA) where: Base-Base interactions energy: -339.712 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.979 local terms energy: -147.863226 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -406.254506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.254506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.254506 (E_RNA) where: Base-Base interactions energy: -275.208 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.204 local terms energy: -130.842347 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -24.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -458.122544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.122544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.122544 (E_RNA) where: Base-Base interactions energy: -307.012 where: short stacking energy: -131.975 Base-Backbone interact. energy: -0.570 local terms energy: -150.540386 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -40.281 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: 163 Temperature: 1.300000 Total energy: -400.370376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.370376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.370376 (E_RNA) where: Base-Base interactions energy: -278.496 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.557 local terms energy: -121.317448 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -20.449 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -277.733546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.733546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.733546 (E_RNA) where: Base-Base interactions energy: -157.762 where: short stacking energy: -84.962 Base-Backbone interact. energy: -0.335 local terms energy: -119.635964 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -21.290 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -605.045221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.045221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045221 (E_RNA) where: Base-Base interactions energy: -422.665 where: short stacking energy: -188.443 Base-Backbone interact. energy: 0.332 local terms energy: -182.711904 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -591.895509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.895509 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -176.118 Base-Backbone interact. energy: 2.359 local terms energy: -174.488985 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -551.652641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.652641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.652641 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.674 local terms energy: -154.653473 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -41.471 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: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -556.241782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.241782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.241782 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.927 local terms energy: -168.283747 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -518.200564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.200564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.200564 (E_RNA) where: Base-Base interactions energy: -369.667 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.659 local terms energy: -147.874656 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -477.919686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.919686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.919686 (E_RNA) where: Base-Base interactions energy: -328.918 where: short stacking energy: -144.088 Base-Backbone interact. energy: 3.813 local terms energy: -152.814787 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -460.532026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.532026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.532026 (E_RNA) where: Base-Base interactions energy: -314.290 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.816 local terms energy: -145.426138 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -420.521565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.521565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.521565 (E_RNA) where: Base-Base interactions energy: -277.449 where: short stacking energy: -115.411 Base-Backbone interact. energy: -2.289 local terms energy: -140.783756 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -32.796 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: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -360.590200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.590200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.590200 (E_RNA) where: Base-Base interactions energy: -218.862 where: short stacking energy: -93.528 Base-Backbone interact. energy: -0.395 local terms energy: -141.333029 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -269.621677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.621677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.621677 (E_RNA) where: Base-Base interactions energy: -153.179 where: short stacking energy: -91.672 Base-Backbone interact. energy: -0.590 local terms energy: -115.853509 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -599.062314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.062314 (E_RNA) where: Base-Base interactions energy: -410.953 where: short stacking energy: -180.316 Base-Backbone interact. energy: 0.282 local terms energy: -188.391733 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -29.860 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: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -594.636756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.636756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636756 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.219 local terms energy: -177.592636 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -53.289 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: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -579.048424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.048424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048424 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.191 local terms energy: -174.170070 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -40.577 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: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -556.346135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.346135 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -168.053 Base-Backbone interact. energy: 0.430 local terms energy: -180.930759 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -52.562 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: 165 Temperature: 1.100000 Total energy: -538.374101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.374101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.374101 (E_RNA) where: Base-Base interactions energy: -374.857 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.967 local terms energy: -162.550391 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -503.105398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.105398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.105398 (E_RNA) where: Base-Base interactions energy: -363.179 where: short stacking energy: -141.790 Base-Backbone interact. energy: -0.378 local terms energy: -139.548766 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -463.423466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.423466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.423466 (E_RNA) where: Base-Base interactions energy: -314.803 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.235 local terms energy: -148.385035 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -423.299630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.299630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.299630 (E_RNA) where: Base-Base interactions energy: -280.727 where: short stacking energy: -124.072 Base-Backbone interact. energy: -0.606 local terms energy: -141.966589 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -367.162110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.162110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.162110 (E_RNA) where: Base-Base interactions energy: -261.114 where: short stacking energy: -105.454 Base-Backbone interact. energy: -0.261 local terms energy: -105.786724 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -17.275 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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -276.726111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.726111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.726111 (E_RNA) where: Base-Base interactions energy: -145.380 where: short stacking energy: -78.439 Base-Backbone interact. energy: -0.577 local terms energy: -130.768475 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -17.413 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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -611.538094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.538094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.538094 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -188.500 Base-Backbone interact. energy: -0.682 local terms energy: -181.849834 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -587.538996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538996 (E_RNA) where: Base-Base interactions energy: -410.488 where: short stacking energy: -184.820 Base-Backbone interact. energy: -0.058 local terms energy: -176.993592 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -575.188813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.188813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.188813 (E_RNA) where: Base-Base interactions energy: -397.331 where: short stacking energy: -185.172 Base-Backbone interact. energy: -1.408 local terms energy: -176.449965 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -56.520 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: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -549.765706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.765706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.765706 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -158.144 Base-Backbone interact. energy: -1.238 local terms energy: -160.164366 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -27.355 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: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -536.357333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.357333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.357333 (E_RNA) where: Base-Base interactions energy: -376.383 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.040 local terms energy: -159.934862 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -44.063 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -517.071696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.071696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.071696 (E_RNA) where: Base-Base interactions energy: -356.181 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.801 local terms energy: -160.090098 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -42.342 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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -444.813941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.813941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.813941 (E_RNA) where: Base-Base interactions energy: -290.758 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.908 local terms energy: -153.148132 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -464.798623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.798623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.798623 (E_RNA) where: Base-Base interactions energy: -315.936 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.598 local terms energy: -148.264205 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -375.271308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.271308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.271308 (E_RNA) where: Base-Base interactions energy: -251.745 where: short stacking energy: -118.863 Base-Backbone interact. energy: 0.253 local terms energy: -123.779045 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -16.901 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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -257.630514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.630514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.630514 (E_RNA) where: Base-Base interactions energy: -154.394 where: short stacking energy: -74.082 Base-Backbone interact. energy: 2.539 local terms energy: -105.775517 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -607.998504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.998504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.998504 (E_RNA) where: Base-Base interactions energy: -419.583 where: short stacking energy: -182.771 Base-Backbone interact. energy: -1.226 local terms energy: -187.189760 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -580.741226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.741226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.741226 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -162.367 Base-Backbone interact. energy: -1.826 local terms energy: -174.298695 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -577.289741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.289741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289741 (E_RNA) where: Base-Base interactions energy: -388.349 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.351 local terms energy: -188.589800 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -542.264925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.264925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.264925 (E_RNA) where: Base-Base interactions energy: -384.109 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.200 local terms energy: -157.955304 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -40.611 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -523.057908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.057908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.057908 (E_RNA) where: Base-Base interactions energy: -362.800 where: short stacking energy: -150.258 Base-Backbone interact. energy: -0.800 local terms energy: -159.457591 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -508.256999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.256999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.256999 (E_RNA) where: Base-Base interactions energy: -354.508 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.086 local terms energy: -153.662548 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -415.590610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.590610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.590610 (E_RNA) where: Base-Base interactions energy: -280.793 where: short stacking energy: -121.296 Base-Backbone interact. energy: -1.024 local terms energy: -133.774185 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -23.399 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -459.016486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.016486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.016486 (E_RNA) where: Base-Base interactions energy: -311.219 where: short stacking energy: -142.474 Base-Backbone interact. energy: -0.065 local terms energy: -147.732519 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -364.669299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.669299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.669299 (E_RNA) where: Base-Base interactions energy: -244.905 where: short stacking energy: -105.340 Base-Backbone interact. energy: -0.617 local terms energy: -119.146750 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -255.939524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.939524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.939524 (E_RNA) where: Base-Base interactions energy: -156.899 where: short stacking energy: -75.280 Base-Backbone interact. energy: -1.887 local terms energy: -97.153939 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -612.330607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.330607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.330607 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -176.333 Base-Backbone interact. energy: -2.133 local terms energy: -182.887329 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -588.199316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.199316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199316 (E_RNA) where: Base-Base interactions energy: -398.954 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.049 local terms energy: -189.195942 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -53.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -563.962738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.962738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.962738 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.626 local terms energy: -170.273335 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -566.713518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.713518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.713518 (E_RNA) where: Base-Base interactions energy: -402.813 where: short stacking energy: -177.856 Base-Backbone interact. energy: -0.568 local terms energy: -163.332088 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -52.197 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: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -543.500861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.500861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.500861 (E_RNA) where: Base-Base interactions energy: -382.613 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.884 local terms energy: -160.004635 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -504.201845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.201845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.201845 (E_RNA) where: Base-Base interactions energy: -344.172 where: short stacking energy: -174.228 Base-Backbone interact. energy: -0.267 local terms energy: -159.762305 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -43.833 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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -434.144989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.144989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.144989 (E_RNA) where: Base-Base interactions energy: -272.949 where: short stacking energy: -129.810 Base-Backbone interact. energy: -1.632 local terms energy: -159.564176 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -477.489323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.489323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.489323 (E_RNA) where: Base-Base interactions energy: -337.846 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.231 local terms energy: -139.411921 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -261.851287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.851287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.851287 (E_RNA) where: Base-Base interactions energy: -150.984 where: short stacking energy: -72.197 Base-Backbone interact. energy: -0.832 local terms energy: -110.035632 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -340.886431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.886431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.886431 (E_RNA) where: Base-Base interactions energy: -227.865 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.323 local terms energy: -112.698045 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -620.564112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.564112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.564112 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -192.878 Base-Backbone interact. energy: -0.695 local terms energy: -179.779936 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -54.848 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -597.109785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.109785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.109785 (E_RNA) where: Base-Base interactions energy: -422.761 where: short stacking energy: -179.233 Base-Backbone interact. energy: -0.718 local terms energy: -173.631351 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -24.466 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -575.550100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.550100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.550100 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -178.011 Base-Backbone interact. energy: -0.267 local terms energy: -168.587445 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -46.173 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -551.578099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.578099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.578099 (E_RNA) where: Base-Base interactions energy: -380.220 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.001 local terms energy: -171.356496 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -541.178243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.178243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.178243 (E_RNA) where: Base-Base interactions energy: -382.509 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.924 local terms energy: -157.744653 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -507.807320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.807320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.807320 (E_RNA) where: Base-Base interactions energy: -367.872 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.192 local terms energy: -139.743910 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -453.559955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.559955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.559955 (E_RNA) where: Base-Base interactions energy: -314.264 where: short stacking energy: -130.757 Base-Backbone interact. energy: -1.782 local terms energy: -137.513303 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -447.554150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.554150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.554150 (E_RNA) where: Base-Base interactions energy: -313.799 where: short stacking energy: -125.420 Base-Backbone interact. energy: 0.487 local terms energy: -134.242637 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -311.067945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.067945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.067945 (E_RNA) where: Base-Base interactions energy: -180.608 where: short stacking energy: -99.668 Base-Backbone interact. energy: 0.509 local terms energy: -130.968399 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -24.607 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: 169 Temperature: 1.350000 Total energy: -365.374004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.374004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.374004 (E_RNA) where: Base-Base interactions energy: -241.856 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.460 local terms energy: -123.058148 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -606.672230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.672230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.672230 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -191.035 Base-Backbone interact. energy: -1.084 local terms energy: -175.973607 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -26.698 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: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -612.109736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.109736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.109736 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -186.756 Base-Backbone interact. energy: -0.239 local terms energy: -177.725611 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -22.020 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: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -568.590632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.590632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590632 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -178.679 Base-Backbone interact. energy: 0.039 local terms energy: -167.391726 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -539.683934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.683934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.683934 (E_RNA) where: Base-Base interactions energy: -377.122 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.135 local terms energy: -162.426687 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -42.518 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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -556.906018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.906018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.906018 (E_RNA) where: Base-Base interactions energy: -388.217 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.413 local terms energy: -168.276058 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -50.092 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -495.147284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.147284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.147284 (E_RNA) where: Base-Base interactions energy: -344.344 where: short stacking energy: -142.922 Base-Backbone interact. energy: -0.798 local terms energy: -150.004693 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -420.971211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.971211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.971211 (E_RNA) where: Base-Base interactions energy: -280.752 where: short stacking energy: -119.756 Base-Backbone interact. energy: -1.284 local terms energy: -138.935000 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -420.225583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.225583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.225583 (E_RNA) where: Base-Base interactions energy: -282.893 where: short stacking energy: -129.530 Base-Backbone interact. energy: 1.502 local terms energy: -138.834571 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -371.419268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.419268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.419268 (E_RNA) where: Base-Base interactions energy: -250.241 where: short stacking energy: -110.972 Base-Backbone interact. energy: 0.116 local terms energy: -121.293897 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -14.755 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: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -278.134119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.134119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.134119 (E_RNA) where: Base-Base interactions energy: -160.912 where: short stacking energy: -77.974 Base-Backbone interact. energy: -0.359 local terms energy: -116.863216 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -20.456 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: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -607.465036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.465036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.465036 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -183.975 Base-Backbone interact. energy: -1.148 local terms energy: -180.975402 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -53.255 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: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -584.832253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.832253 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -183.049 Base-Backbone interact. energy: -1.002 local terms energy: -173.909443 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -572.982113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.982113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982113 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -180.365 Base-Backbone interact. energy: -0.419 local terms energy: -169.136476 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -24.950 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -554.757218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.757218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.757218 (E_RNA) where: Base-Base interactions energy: -384.346 where: short stacking energy: -163.137 Base-Backbone interact. energy: -1.465 local terms energy: -168.945931 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.993 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -526.228961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.228961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.228961 (E_RNA) where: Base-Base interactions energy: -370.951 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.177 local terms energy: -155.100901 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -483.385351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.385351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.385351 (E_RNA) where: Base-Base interactions energy: -325.218 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.187 local terms energy: -157.980651 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -37.599 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -422.535429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.535429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.535429 (E_RNA) where: Base-Base interactions energy: -273.734 where: short stacking energy: -120.319 Base-Backbone interact. energy: -0.885 local terms energy: -147.916446 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -32.452 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -453.003578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.003578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.003578 (E_RNA) where: Base-Base interactions energy: -303.924 where: short stacking energy: -124.080 Base-Backbone interact. energy: -0.957 local terms energy: -148.123244 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -28.880 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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -357.284737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.284737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.284737 (E_RNA) where: Base-Base interactions energy: -244.789 where: short stacking energy: -121.910 Base-Backbone interact. energy: 0.538 local terms energy: -113.034446 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -261.395557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.395557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.395557 (E_RNA) where: Base-Base interactions energy: -145.018 where: short stacking energy: -79.975 Base-Backbone interact. energy: -0.260 local terms energy: -116.117413 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -609.260044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.260044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.260044 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -187.380 Base-Backbone interact. energy: -0.502 local terms energy: -180.430499 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -56.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -590.827186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.827186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827186 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.576 local terms energy: -183.799073 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -54.974 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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -566.265360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.265360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265360 (E_RNA) where: Base-Base interactions energy: -393.552 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.756 local terms energy: -171.957134 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -545.709270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.709270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.709270 (E_RNA) where: Base-Base interactions energy: -382.221 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.369 local terms energy: -163.119036 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -514.315553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.315553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.315553 (E_RNA) where: Base-Base interactions energy: -357.208 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.237 local terms energy: -156.871311 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -44.822 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -526.211737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.211737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.211737 (E_RNA) where: Base-Base interactions energy: -375.913 where: short stacking energy: -156.468 Base-Backbone interact. energy: -1.213 local terms energy: -149.085190 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -494.401021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.401021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.401021 (E_RNA) where: Base-Base interactions energy: -341.479 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.433 local terms energy: -152.488921 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -392.358851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.358851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.358851 (E_RNA) where: Base-Base interactions energy: -261.592 where: short stacking energy: -122.776 Base-Backbone interact. energy: -0.080 local terms energy: -130.686240 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -19.547 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: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -376.161449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.161449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.161449 (E_RNA) where: Base-Base interactions energy: -241.048 where: short stacking energy: -106.866 Base-Backbone interact. energy: 0.080 local terms energy: -135.193822 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -279.942638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.942638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.942638 (E_RNA) where: Base-Base interactions energy: -164.606 where: short stacking energy: -84.122 Base-Backbone interact. energy: -0.205 local terms energy: -115.131041 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -598.294345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.294345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.294345 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -182.621 Base-Backbone interact. energy: -0.221 local terms energy: -172.240241 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -51.547 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: 173 Temperature: 0.950000 Total energy: -584.259909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.259909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259909 (E_RNA) where: Base-Base interactions energy: -398.840 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.977 local terms energy: -184.442113 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -578.599755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.599755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.599755 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -178.714 Base-Backbone interact. energy: -0.481 local terms energy: -173.637692 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.882 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -556.118414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.118414 (E_RNA) where: Base-Base interactions energy: -388.837 where: short stacking energy: -168.958 Base-Backbone interact. energy: 0.186 local terms energy: -167.466857 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -503.702716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.702716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.702716 (E_RNA) where: Base-Base interactions energy: -355.639 where: short stacking energy: -147.464 Base-Backbone interact. energy: 2.250 local terms energy: -150.313785 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -545.767340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.767340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.767340 (E_RNA) where: Base-Base interactions energy: -377.180 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.089 local terms energy: -168.498643 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -49.794 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -476.020626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.020626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.020626 (E_RNA) where: Base-Base interactions energy: -320.340 where: short stacking energy: -126.710 Base-Backbone interact. energy: -0.135 local terms energy: -155.545422 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -408.561410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.561410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.561410 (E_RNA) where: Base-Base interactions energy: -286.977 where: short stacking energy: -118.107 Base-Backbone interact. energy: 1.063 local terms energy: -122.647729 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -25.582 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: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -379.474754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.474754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.474754 (E_RNA) where: Base-Base interactions energy: -256.200 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.987 local terms energy: -122.287281 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -269.144639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.144639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.144639 (E_RNA) where: Base-Base interactions energy: -161.003 where: short stacking energy: -78.100 Base-Backbone interact. energy: -0.157 local terms energy: -107.984114 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -2.304 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -610.519975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.519975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.519975 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -181.403 Base-Backbone interact. energy: -2.500 local terms energy: -181.575344 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -24.168 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: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -575.967853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.967853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.967853 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -183.783 Base-Backbone interact. energy: -0.225 local terms energy: -169.264421 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -577.392812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392812 (E_RNA) where: Base-Base interactions energy: -403.673 where: short stacking energy: -182.140 Base-Backbone interact. energy: -0.047 local terms energy: -173.672714 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -558.750721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.750721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.750721 (E_RNA) where: Base-Base interactions energy: -394.858 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.878 local terms energy: -163.014713 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -545.555097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.555097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.555097 (E_RNA) where: Base-Base interactions energy: -377.222 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.522 local terms energy: -167.810551 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.005 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -500.576701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.576701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.576701 (E_RNA) where: Base-Base interactions energy: -347.980 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.191 local terms energy: -152.405591 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -41.956 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: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -493.705961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.705961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.705961 (E_RNA) where: Base-Base interactions energy: -347.432 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.435 local terms energy: -145.839104 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -402.317530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.317530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.317530 (E_RNA) where: Base-Base interactions energy: -281.687 where: short stacking energy: -118.453 Base-Backbone interact. energy: 0.037 local terms energy: -120.668301 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -359.903936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.903936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.903936 (E_RNA) where: Base-Base interactions energy: -242.570 where: short stacking energy: -109.927 Base-Backbone interact. energy: 0.301 local terms energy: -117.634858 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -13.988 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -276.992860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.992860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.992860 (E_RNA) where: Base-Base interactions energy: -158.919 where: short stacking energy: -85.117 Base-Backbone interact. energy: 3.663 local terms energy: -121.736910 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -601.433594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.433594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.433594 (E_RNA) where: Base-Base interactions energy: -430.486 where: short stacking energy: -191.677 Base-Backbone interact. energy: 0.066 local terms energy: -171.013627 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -55.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -579.217466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.217466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217466 (E_RNA) where: Base-Base interactions energy: -394.397 where: short stacking energy: -179.518 Base-Backbone interact. energy: -2.192 local terms energy: -182.628537 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -577.915424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915424 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.060 local terms energy: -172.986380 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -568.550234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.550234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.550234 (E_RNA) where: Base-Base interactions energy: -400.332 where: short stacking energy: -174.787 Base-Backbone interact. energy: -0.005 local terms energy: -168.213800 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -23.441 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -529.645997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.645997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.645997 (E_RNA) where: Base-Base interactions energy: -365.713 where: short stacking energy: -160.288 Base-Backbone interact. energy: -1.036 local terms energy: -162.896510 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -504.454962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.454962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.454962 (E_RNA) where: Base-Base interactions energy: -346.848 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.380 local terms energy: -157.227288 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -489.892810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.892810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.892810 (E_RNA) where: Base-Base interactions energy: -333.519 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.002 local terms energy: -156.371197 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -398.737469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.737469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.737469 (E_RNA) where: Base-Base interactions energy: -268.500 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.399 local terms energy: -129.838938 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -361.617169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.617169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.617169 (E_RNA) where: Base-Base interactions energy: -237.880 where: short stacking energy: -107.738 Base-Backbone interact. energy: -1.295 local terms energy: -122.441803 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -280.571786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.571786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.571786 (E_RNA) where: Base-Base interactions energy: -172.619 where: short stacking energy: -88.282 Base-Backbone interact. energy: -0.240 local terms energy: -107.712710 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -607.428237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.428237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.428237 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -188.593 Base-Backbone interact. energy: -0.597 local terms energy: -180.291202 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -52.302 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -584.780271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.780271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.780271 (E_RNA) where: Base-Base interactions energy: -405.718 where: short stacking energy: -185.335 Base-Backbone interact. energy: -1.264 local terms energy: -177.798108 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -24.551 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -571.590719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.590719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590719 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.867 local terms energy: -164.800152 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -45.822 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: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -574.334424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.334424 (E_RNA) where: Base-Base interactions energy: -395.447 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.236 local terms energy: -178.652235 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -537.234522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.234522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.234522 (E_RNA) where: Base-Base interactions energy: -385.441 where: short stacking energy: -158.993 Base-Backbone interact. energy: 0.097 local terms energy: -151.890625 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -510.820716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.820716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.820716 (E_RNA) where: Base-Base interactions energy: -350.813 where: short stacking energy: -160.661 Base-Backbone interact. energy: -1.714 local terms energy: -158.294327 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -488.195164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.195164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.195164 (E_RNA) where: Base-Base interactions energy: -333.980 where: short stacking energy: -152.354 Base-Backbone interact. energy: 0.293 local terms energy: -154.508002 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -414.464717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.464717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.464717 (E_RNA) where: Base-Base interactions energy: -279.036 where: short stacking energy: -128.421 Base-Backbone interact. energy: -0.332 local terms energy: -135.096163 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -386.387140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.387140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.387140 (E_RNA) where: Base-Base interactions energy: -264.886 where: short stacking energy: -122.551 Base-Backbone interact. energy: -0.482 local terms energy: -121.019430 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -276.953272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.953272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.953272 (E_RNA) where: Base-Base interactions energy: -178.263 where: short stacking energy: -86.272 Base-Backbone interact. energy: 1.067 local terms energy: -99.757406 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -9.491 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: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -606.175141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.175141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175141 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.205 local terms energy: -187.763184 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -49.718 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -584.735830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.735830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735830 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -182.690 Base-Backbone interact. energy: -0.203 local terms energy: -178.975838 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -573.062634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.062634 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -176.787 Base-Backbone interact. energy: -1.316 local terms energy: -174.006822 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -565.310401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.310401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310401 (E_RNA) where: Base-Base interactions energy: -394.875 where: short stacking energy: -169.103 Base-Backbone interact. energy: 0.887 local terms energy: -171.322550 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -543.044715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.044715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.044715 (E_RNA) where: Base-Base interactions energy: -385.447 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.940 local terms energy: -156.658032 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -499.290738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.290738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.290738 (E_RNA) where: Base-Base interactions energy: -350.621 where: short stacking energy: -155.273 Base-Backbone interact. energy: 0.395 local terms energy: -149.064396 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -477.203270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.203270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.203270 (E_RNA) where: Base-Base interactions energy: -327.933 where: short stacking energy: -154.710 Base-Backbone interact. energy: 2.132 local terms energy: -151.402071 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -398.144921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.144921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.144921 (E_RNA) where: Base-Base interactions energy: -256.939 where: short stacking energy: -113.361 Base-Backbone interact. energy: 0.162 local terms energy: -141.367827 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -359.241151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.241151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.241151 (E_RNA) where: Base-Base interactions energy: -232.345 where: short stacking energy: -110.475 Base-Backbone interact. energy: 0.697 local terms energy: -127.592980 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -24.505 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: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -280.110978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.110978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.110978 (E_RNA) where: Base-Base interactions energy: -190.514 where: short stacking energy: -97.096 Base-Backbone interact. energy: 0.497 local terms energy: -90.094348 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -613.557281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.557281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.557281 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -187.065 Base-Backbone interact. energy: -0.823 local terms energy: -185.042042 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -27.282 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -576.639485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.639485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.639485 (E_RNA) where: Base-Base interactions energy: -401.423 where: short stacking energy: -176.983 Base-Backbone interact. energy: 0.224 local terms energy: -175.440908 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.064 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: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -577.583468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.583468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.583468 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.166 local terms energy: -182.013883 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -49.694 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: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -554.244925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.244925 (E_RNA) where: Base-Base interactions energy: -397.563 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.515 local terms energy: -156.166398 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -533.481677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.481677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.481677 (E_RNA) where: Base-Base interactions energy: -368.527 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.441 local terms energy: -164.513185 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -45.562 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: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -495.013933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.013933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.013933 (E_RNA) where: Base-Base interactions energy: -336.198 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.757 local terms energy: -158.059814 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -464.178606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.178606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.178606 (E_RNA) where: Base-Base interactions energy: -321.429 where: short stacking energy: -123.735 Base-Backbone interact. energy: -0.214 local terms energy: -142.536083 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -412.733372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.733372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.733372 (E_RNA) where: Base-Base interactions energy: -273.577 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.033 local terms energy: -139.123931 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -353.534278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.534278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.534278 (E_RNA) where: Base-Base interactions energy: -241.412 where: short stacking energy: -110.164 Base-Backbone interact. energy: 1.503 local terms energy: -113.624989 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -271.262083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.262083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.262083 (E_RNA) where: Base-Base interactions energy: -160.119 where: short stacking energy: -85.447 Base-Backbone interact. energy: -0.196 local terms energy: -110.946658 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -606.416323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.416323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.416323 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -191.687 Base-Backbone interact. energy: 0.901 local terms energy: -172.424960 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -592.658789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.658789 (E_RNA) where: Base-Base interactions energy: -406.601 where: short stacking energy: -184.197 Base-Backbone interact. energy: 1.295 local terms energy: -187.352556 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -587.930349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.930349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.930349 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -176.008 Base-Backbone interact. energy: -0.050 local terms energy: -178.178261 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -544.636344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.636344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.636344 (E_RNA) where: Base-Base interactions energy: -378.086 where: short stacking energy: -157.345 Base-Backbone interact. energy: -0.244 local terms energy: -166.306198 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -538.683452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.683452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.683452 (E_RNA) where: Base-Base interactions energy: -389.220 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.984 local terms energy: -148.478783 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -488.494258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.494258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.494258 (E_RNA) where: Base-Base interactions energy: -328.699 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.838 local terms energy: -158.957124 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -475.703304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.703304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.703304 (E_RNA) where: Base-Base interactions energy: -326.578 where: short stacking energy: -136.533 Base-Backbone interact. energy: 0.437 local terms energy: -149.562267 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -34.882 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -392.243671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.243671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.243671 (E_RNA) where: Base-Base interactions energy: -263.452 where: short stacking energy: -127.393 Base-Backbone interact. energy: -0.631 local terms energy: -128.160791 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -28.632 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -385.640636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.640636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.640636 (E_RNA) where: Base-Base interactions energy: -263.032 where: short stacking energy: -109.610 Base-Backbone interact. energy: -1.461 local terms energy: -121.148053 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -300.067027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.067027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.067027 (E_RNA) where: Base-Base interactions energy: -197.931 where: short stacking energy: -89.058 Base-Backbone interact. energy: 3.736 local terms energy: -105.872306 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -597.182452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.182452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.182452 (E_RNA) where: Base-Base interactions energy: -407.661 where: short stacking energy: -188.556 Base-Backbone interact. energy: -0.003 local terms energy: -189.518594 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -56.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -603.178394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.178394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.178394 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -177.117 Base-Backbone interact. energy: -0.009 local terms energy: -186.986050 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -575.357938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.357938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357938 (E_RNA) where: Base-Base interactions energy: -414.681 where: short stacking energy: -180.858 Base-Backbone interact. energy: 1.161 local terms energy: -161.837275 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -542.907062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.907062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.907062 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.053 local terms energy: -166.744974 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -549.731473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.731473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.731473 (E_RNA) where: Base-Base interactions energy: -377.465 where: short stacking energy: -156.088 Base-Backbone interact. energy: 1.176 local terms energy: -173.442487 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -499.990849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.990849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.990849 (E_RNA) where: Base-Base interactions energy: -350.533 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.130 local terms energy: -149.327957 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -41.914 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: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -476.701783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.701783 (E_RNA) where: Base-Base interactions energy: -340.130 where: short stacking energy: -133.665 Base-Backbone interact. energy: -0.579 local terms energy: -135.992589 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -384.518625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.518625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.518625 (E_RNA) where: Base-Base interactions energy: -246.772 where: short stacking energy: -119.776 Base-Backbone interact. energy: 0.420 local terms energy: -138.166522 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -389.570184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.570184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.570184 (E_RNA) where: Base-Base interactions energy: -252.992 where: short stacking energy: -114.084 Base-Backbone interact. energy: -1.088 local terms energy: -135.490136 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -318.448920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.448920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.448920 (E_RNA) where: Base-Base interactions energy: -210.720 where: short stacking energy: -101.574 Base-Backbone interact. energy: -1.090 local terms energy: -106.638676 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -14.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -593.346898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.346898 (E_RNA) where: Base-Base interactions energy: -418.699 where: short stacking energy: -189.045 Base-Backbone interact. energy: -0.030 local terms energy: -174.618516 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -54.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -601.627073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.627073 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -185.142 Base-Backbone interact. energy: -0.443 local terms energy: -175.438372 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.227 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: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -583.640206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.640206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.640206 (E_RNA) where: Base-Base interactions energy: -411.191 where: short stacking energy: -177.261 Base-Backbone interact. energy: -0.026 local terms energy: -172.422777 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -21.930 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -562.171349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.171349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.171349 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -168.135 Base-Backbone interact. energy: 1.006 local terms energy: -165.446882 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -26.892 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: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -524.751709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.751709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.751709 (E_RNA) where: Base-Base interactions energy: -384.399 where: short stacking energy: -160.922 Base-Backbone interact. energy: 0.274 local terms energy: -140.627427 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -487.368598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.368598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.368598 (E_RNA) where: Base-Base interactions energy: -336.717 where: short stacking energy: -143.682 Base-Backbone interact. energy: 1.204 local terms energy: -151.856442 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -481.895868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.895868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.895868 (E_RNA) where: Base-Base interactions energy: -328.354 where: short stacking energy: -145.295 Base-Backbone interact. energy: -1.130 local terms energy: -152.411479 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.862 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: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -374.987624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.987624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.987624 (E_RNA) where: Base-Base interactions energy: -244.845 where: short stacking energy: -114.123 Base-Backbone interact. energy: -0.373 local terms energy: -129.770137 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -356.748561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.748561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.748561 (E_RNA) where: Base-Base interactions energy: -235.226 where: short stacking energy: -96.940 Base-Backbone interact. energy: -2.058 local terms energy: -119.464945 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -19.707 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -278.716352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.716352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.716352 (E_RNA) where: Base-Base interactions energy: -168.348 where: short stacking energy: -91.457 Base-Backbone interact. energy: -0.168 local terms energy: -110.200090 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -18.521 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: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -622.038255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.038255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.038255 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -197.070 Base-Backbone interact. energy: 0.080 local terms energy: -185.728239 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -23.189 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -586.527095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.527095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.527095 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -186.293 Base-Backbone interact. energy: -0.004 local terms energy: -175.411956 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -576.315775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.315775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315775 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -177.495 Base-Backbone interact. energy: -0.064 local terms energy: -173.877200 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -546.425207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.425207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.425207 (E_RNA) where: Base-Base interactions energy: -382.440 where: short stacking energy: -162.789 Base-Backbone interact. energy: -1.301 local terms energy: -162.683349 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -46.305 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: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -498.571715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.571715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.571715 (E_RNA) where: Base-Base interactions energy: -351.712 where: short stacking energy: -147.894 Base-Backbone interact. energy: -2.709 local terms energy: -144.151127 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -525.628330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.628330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.628330 (E_RNA) where: Base-Base interactions energy: -366.991 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.888 local terms energy: -157.748904 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -491.618246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.618246 (E_RNA) where: Base-Base interactions energy: -353.006 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.167 local terms energy: -138.445156 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -402.848700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.848700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.848700 (E_RNA) where: Base-Base interactions energy: -271.314 where: short stacking energy: -127.133 Base-Backbone interact. energy: -0.277 local terms energy: -131.258151 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -343.682478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.682478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.682478 (E_RNA) where: Base-Base interactions energy: -229.933 where: short stacking energy: -95.611 Base-Backbone interact. energy: -0.462 local terms energy: -113.287082 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -299.483506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.483506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.483506 (E_RNA) where: Base-Base interactions energy: -184.672 where: short stacking energy: -97.319 Base-Backbone interact. energy: 2.895 local terms energy: -117.706898 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -607.128572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.128572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.128572 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -195.836 Base-Backbone interact. energy: -0.044 local terms energy: -174.272237 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -574.389651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389651 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.761 local terms energy: -175.643957 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -27.450 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: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -584.298856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.298856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.298856 (E_RNA) where: Base-Base interactions energy: -401.503 where: short stacking energy: -179.088 Base-Backbone interact. energy: -0.247 local terms energy: -182.549096 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -521.341681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.341681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.341681 (E_RNA) where: Base-Base interactions energy: -362.457 where: short stacking energy: -147.187 Base-Backbone interact. energy: -1.009 local terms energy: -157.875432 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -556.064084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.064084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.064084 (E_RNA) where: Base-Base interactions energy: -391.217 where: short stacking energy: -177.469 Base-Backbone interact. energy: -0.312 local terms energy: -164.534813 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -491.096893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.096893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.096893 (E_RNA) where: Base-Base interactions energy: -342.664 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.967 local terms energy: -147.465997 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -39.521 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: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -517.264200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.264200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.264200 (E_RNA) where: Base-Base interactions energy: -370.396 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.156 local terms energy: -146.712210 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -398.581235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.581235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.581235 (E_RNA) where: Base-Base interactions energy: -270.345 where: short stacking energy: -133.878 Base-Backbone interact. energy: -0.364 local terms energy: -127.871975 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -32.410 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: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -407.659388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.659388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.659388 (E_RNA) where: Base-Base interactions energy: -276.464 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.532 local terms energy: -130.662749 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -16.709 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: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -267.035369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.035369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.035369 (E_RNA) where: Base-Base interactions energy: -152.723 where: short stacking energy: -84.600 Base-Backbone interact. energy: -0.518 local terms energy: -113.794595 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -606.147241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.147241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.147241 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -190.074 Base-Backbone interact. energy: 0.042 local terms energy: -171.543118 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -52.493 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: 184 Temperature: 0.950000 Total energy: -589.637169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.637169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637169 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -190.402 Base-Backbone interact. energy: -0.035 local terms energy: -176.496275 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.623 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -583.244974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.244974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.244974 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -188.028 Base-Backbone interact. energy: 0.190 local terms energy: -175.110469 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -532.773368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.773368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.773368 (E_RNA) where: Base-Base interactions energy: -371.075 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.637 local terms energy: -161.061920 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -551.219937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.219937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.219937 (E_RNA) where: Base-Base interactions energy: -376.011 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.830 local terms energy: -174.378877 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -498.377542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.377542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.377542 (E_RNA) where: Base-Base interactions energy: -362.729 where: short stacking energy: -138.328 Base-Backbone interact. energy: 1.695 local terms energy: -137.342733 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -508.014999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.014999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.014999 (E_RNA) where: Base-Base interactions energy: -355.467 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.150 local terms energy: -152.398405 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -359.774303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.774303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.774303 (E_RNA) where: Base-Base interactions energy: -236.052 where: short stacking energy: -97.092 Base-Backbone interact. energy: -0.688 local terms energy: -123.033805 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -391.736996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.736996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.736996 (E_RNA) where: Base-Base interactions energy: -270.015 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.565 local terms energy: -121.156287 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -25.714 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: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -271.700444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.700444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.700444 (E_RNA) where: Base-Base interactions energy: -163.525 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.230 local terms energy: -107.944769 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -612.880734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.880734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.880734 (E_RNA) where: Base-Base interactions energy: -433.458 where: short stacking energy: -188.219 Base-Backbone interact. energy: -0.098 local terms energy: -179.324802 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -52.888 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: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -587.388635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.388635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388635 (E_RNA) where: Base-Base interactions energy: -411.830 where: short stacking energy: -176.287 Base-Backbone interact. energy: -0.543 local terms energy: -175.015147 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -577.315959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315959 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -182.427 Base-Backbone interact. energy: 1.653 local terms energy: -172.883249 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -47.158 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: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -567.053475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.053475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.053475 (E_RNA) where: Base-Base interactions energy: -393.944 where: short stacking energy: -178.628 Base-Backbone interact. energy: -1.943 local terms energy: -171.167057 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -517.748373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.748373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.748373 (E_RNA) where: Base-Base interactions energy: -359.414 where: short stacking energy: -163.158 Base-Backbone interact. energy: -1.181 local terms energy: -157.153025 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -529.357477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.357477 (E_RNA) where: Base-Base interactions energy: -377.927 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.174 local terms energy: -151.257180 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -495.526476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.526476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.526476 (E_RNA) where: Base-Base interactions energy: -352.469 where: short stacking energy: -162.592 Base-Backbone interact. energy: 0.297 local terms energy: -143.354134 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -419.689868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.689868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.689868 (E_RNA) where: Base-Base interactions energy: -269.129 where: short stacking energy: -131.241 Base-Backbone interact. energy: 1.097 local terms energy: -151.657943 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -372.664276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.664276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.664276 (E_RNA) where: Base-Base interactions energy: -244.426 where: short stacking energy: -111.161 Base-Backbone interact. energy: -1.497 local terms energy: -126.740850 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -256.488287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.488287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.488287 (E_RNA) where: Base-Base interactions energy: -161.505 where: short stacking energy: -84.344 Base-Backbone interact. energy: 1.742 local terms energy: -96.724694 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -9.628 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: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -595.931298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.931298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.931298 (E_RNA) where: Base-Base interactions energy: -409.779 where: short stacking energy: -183.536 Base-Backbone interact. energy: -0.584 local terms energy: -185.568137 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -602.019314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.019314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.019314 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -178.639 Base-Backbone interact. energy: 4.111 local terms energy: -184.804971 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -565.846781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.846781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.846781 (E_RNA) where: Base-Base interactions energy: -393.008 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.992 local terms energy: -171.847136 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -567.717946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.717946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.717946 (E_RNA) where: Base-Base interactions energy: -387.071 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.245 local terms energy: -180.401526 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -555.726510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.726510 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.525 local terms energy: -167.546767 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -496.450142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.450142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450142 (E_RNA) where: Base-Base interactions energy: -349.515 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.467 local terms energy: -146.468172 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -39.239 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: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -498.500044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.500044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.500044 (E_RNA) where: Base-Base interactions energy: -343.843 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.244 local terms energy: -154.413154 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -405.051368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.051368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.051368 (E_RNA) where: Base-Base interactions energy: -272.402 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.226 local terms energy: -132.423516 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -25.115 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -373.545056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.545056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.545056 (E_RNA) where: Base-Base interactions energy: -239.216 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.922 local terms energy: -133.407077 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -269.513455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.513455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.513455 (E_RNA) where: Base-Base interactions energy: -155.448 where: short stacking energy: -82.510 Base-Backbone interact. energy: -0.220 local terms energy: -113.844667 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -12.187 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: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -585.749614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.749614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749614 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.254 local terms energy: -176.465923 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.242 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: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -585.329030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.329030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329030 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -178.633 Base-Backbone interact. energy: -0.473 local terms energy: -166.966906 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -575.329424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.329424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.329424 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.019 local terms energy: -175.019179 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -560.393555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.393555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393555 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -169.303 Base-Backbone interact. energy: 1.399 local terms energy: -176.417885 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -544.897192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.897192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.897192 (E_RNA) where: Base-Base interactions energy: -393.168 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.171 local terms energy: -151.558204 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -499.099344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.099344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.099344 (E_RNA) where: Base-Base interactions energy: -347.044 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.670 local terms energy: -151.385754 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -484.623584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.623584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.623584 (E_RNA) where: Base-Base interactions energy: -342.754 where: short stacking energy: -137.744 Base-Backbone interact. energy: -1.516 local terms energy: -140.353758 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -413.795217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.795217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.795217 (E_RNA) where: Base-Base interactions energy: -287.292 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.901 local terms energy: -125.602346 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -385.239814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.239814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.239814 (E_RNA) where: Base-Base interactions energy: -256.429 where: short stacking energy: -108.537 Base-Backbone interact. energy: -0.365 local terms energy: -128.446441 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -20.753 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: 187 Temperature: 1.350000 Total energy: -283.975007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.975007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.975007 (E_RNA) where: Base-Base interactions energy: -175.201 where: short stacking energy: -90.806 Base-Backbone interact. energy: 3.877 local terms energy: -112.651122 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -12.883 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: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -594.695641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.695641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.695641 (E_RNA) where: Base-Base interactions energy: -417.249 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.400 local terms energy: -177.047135 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -590.777754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.777754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.777754 (E_RNA) where: Base-Base interactions energy: -421.335 where: short stacking energy: -178.376 Base-Backbone interact. energy: -0.047 local terms energy: -169.395357 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -565.490944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.490944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490944 (E_RNA) where: Base-Base interactions energy: -391.690 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.910 local terms energy: -172.891514 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -562.551023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.551023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.551023 (E_RNA) where: Base-Base interactions energy: -399.802 where: short stacking energy: -172.494 Base-Backbone interact. energy: 1.112 local terms energy: -163.860712 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -533.256632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.256632 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.181 local terms energy: -152.677701 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -501.263499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.263499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.263499 (E_RNA) where: Base-Base interactions energy: -339.627 where: short stacking energy: -152.480 Base-Backbone interact. energy: 0.141 local terms energy: -161.777822 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -481.335048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.335048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.335048 (E_RNA) where: Base-Base interactions energy: -333.213 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.980 local terms energy: -147.141657 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -412.538597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.538597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.538597 (E_RNA) where: Base-Base interactions energy: -274.187 where: short stacking energy: -123.473 Base-Backbone interact. energy: -2.204 local terms energy: -136.147398 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -370.031967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.031967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.031967 (E_RNA) where: Base-Base interactions energy: -252.221 where: short stacking energy: -118.078 Base-Backbone interact. energy: 0.550 local terms energy: -118.360748 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -278.876443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.876443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.876443 (E_RNA) where: Base-Base interactions energy: -172.360 where: short stacking energy: -81.170 Base-Backbone interact. energy: -1.462 local terms energy: -105.054860 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -601.733430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.733430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.733430 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -189.269 Base-Backbone interact. energy: -0.581 local terms energy: -181.774751 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -592.291038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.291038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.291038 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -183.068 Base-Backbone interact. energy: -0.149 local terms energy: -175.914477 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -571.499909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499909 (E_RNA) where: Base-Base interactions energy: -401.715 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.275 local terms energy: -169.510227 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -46.689 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: 189 Temperature: 1.050000 Total energy: -556.607257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.607257 (E_RNA) where: Base-Base interactions energy: -383.328 where: short stacking energy: -164.940 Base-Backbone interact. energy: -1.105 local terms energy: -172.174970 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -568.156635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.156635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.156635 (E_RNA) where: Base-Base interactions energy: -403.355 where: short stacking energy: -179.543 Base-Backbone interact. energy: -0.361 local terms energy: -164.440822 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -49.852 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: 189 Temperature: 1.150000 Total energy: -498.994072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.994072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994072 (E_RNA) where: Base-Base interactions energy: -353.592 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.079 local terms energy: -145.323108 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -477.237699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.237699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.237699 (E_RNA) where: Base-Base interactions energy: -325.296 where: short stacking energy: -139.693 Base-Backbone interact. energy: -0.801 local terms energy: -151.140116 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -15.701 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: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -393.005783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.005783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.005783 (E_RNA) where: Base-Base interactions energy: -258.430 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.246 local terms energy: -134.329479 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -399.026016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.026016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.026016 (E_RNA) where: Base-Base interactions energy: -271.888 where: short stacking energy: -112.105 Base-Backbone interact. energy: -0.869 local terms energy: -126.269159 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -278.460633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.460633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.460633 (E_RNA) where: Base-Base interactions energy: -172.490 where: short stacking energy: -94.655 Base-Backbone interact. energy: -0.552 local terms energy: -105.418505 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -12.004 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: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -596.758830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.758830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758830 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -183.299 Base-Backbone interact. energy: 0.759 local terms energy: -176.554535 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.075 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -588.212493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.212493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.212493 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -185.285 Base-Backbone interact. energy: -0.001 local terms energy: -178.852795 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -573.691991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.691991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691991 (E_RNA) where: Base-Base interactions energy: -394.368 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.762 local terms energy: -178.561466 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -52.726 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: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -548.126311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.126311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126311 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.324 local terms energy: -145.674471 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -559.293555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.293555 (E_RNA) where: Base-Base interactions energy: -391.162 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.899 local terms energy: -167.232271 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -500.438639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.438639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.438639 (E_RNA) where: Base-Base interactions energy: -348.866 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.572 local terms energy: -151.000466 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -456.889699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.889699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.889699 (E_RNA) where: Base-Base interactions energy: -328.494 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.505 local terms energy: -127.890206 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -393.146468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.146468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.146468 (E_RNA) where: Base-Base interactions energy: -267.712 where: short stacking energy: -114.629 Base-Backbone interact. energy: -0.041 local terms energy: -125.394001 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -380.170140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.170140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.170140 (E_RNA) where: Base-Base interactions energy: -262.540 where: short stacking energy: -105.360 Base-Backbone interact. energy: 2.184 local terms energy: -119.814150 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -271.833245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.833245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.833245 (E_RNA) where: Base-Base interactions energy: -142.354 where: short stacking energy: -66.769 Base-Backbone interact. energy: -1.167 local terms energy: -128.312166 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -598.398621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.398621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.398621 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -176.131 Base-Backbone interact. energy: -0.091 local terms energy: -188.022696 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -580.271987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.271987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.271987 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -182.613 Base-Backbone interact. energy: -0.761 local terms energy: -174.731031 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -571.203280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.203280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203280 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -176.808 Base-Backbone interact. energy: -0.133 local terms energy: -172.289416 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -560.596071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.596071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.596071 (E_RNA) where: Base-Base interactions energy: -394.980 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.302 local terms energy: -165.313339 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -557.503814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.503814 (E_RNA) where: Base-Base interactions energy: -386.176 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.770 local terms energy: -170.557522 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -498.238043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.238043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238043 (E_RNA) where: Base-Base interactions energy: -351.891 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.376 local terms energy: -145.970457 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -456.835015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.835015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.835015 (E_RNA) where: Base-Base interactions energy: -323.933 where: short stacking energy: -135.381 Base-Backbone interact. energy: 0.073 local terms energy: -132.974234 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -404.959457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.959457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.959457 (E_RNA) where: Base-Base interactions energy: -281.403 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.358 local terms energy: -123.198169 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -388.252204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.252204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.252204 (E_RNA) where: Base-Base interactions energy: -275.950 where: short stacking energy: -127.622 Base-Backbone interact. energy: -0.311 local terms energy: -111.991389 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -29.897 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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -271.458218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.458218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.458218 (E_RNA) where: Base-Base interactions energy: -149.482 where: short stacking energy: -62.236 Base-Backbone interact. energy: -0.604 local terms energy: -121.372559 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -604.491687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.491687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.491687 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -179.683 Base-Backbone interact. energy: -0.134 local terms energy: -189.298514 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.231 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -590.473311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.473311 (E_RNA) where: Base-Base interactions energy: -418.579 where: short stacking energy: -191.825 Base-Backbone interact. energy: -0.853 local terms energy: -171.041264 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -55.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -581.208790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208790 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -184.802 Base-Backbone interact. energy: -0.951 local terms energy: -170.678110 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -578.663149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.663149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.663149 (E_RNA) where: Base-Base interactions energy: -405.922 where: short stacking energy: -183.345 Base-Backbone interact. energy: -0.189 local terms energy: -172.551942 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -31.049 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: 192 Temperature: 1.100000 Total energy: -548.279332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.279332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.279332 (E_RNA) where: Base-Base interactions energy: -393.113 where: short stacking energy: -166.634 Base-Backbone interact. energy: 0.620 local terms energy: -155.786293 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -20.123 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: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -506.829331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.829331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.829331 (E_RNA) where: Base-Base interactions energy: -347.847 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.031 local terms energy: -158.950949 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -438.940054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.940054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.940054 (E_RNA) where: Base-Base interactions energy: -303.671 where: short stacking energy: -134.798 Base-Backbone interact. energy: 0.142 local terms energy: -135.411711 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -401.010967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.010967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.010967 (E_RNA) where: Base-Base interactions energy: -268.931 where: short stacking energy: -120.991 Base-Backbone interact. energy: -1.412 local terms energy: -130.668233 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -395.156335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.156335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.156335 (E_RNA) where: Base-Base interactions energy: -250.091 where: short stacking energy: -109.489 Base-Backbone interact. energy: -1.110 local terms energy: -143.954541 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -20.528 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: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -292.279132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.279132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.279132 (E_RNA) where: Base-Base interactions energy: -186.020 where: short stacking energy: -77.794 Base-Backbone interact. energy: 2.839 local terms energy: -109.098350 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -604.041123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.041123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.041123 (E_RNA) where: Base-Base interactions energy: -417.170 where: short stacking energy: -181.781 Base-Backbone interact. energy: -0.162 local terms energy: -186.709403 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -54.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -583.958486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.958486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.958486 (E_RNA) where: Base-Base interactions energy: -408.627 where: short stacking energy: -177.791 Base-Backbone interact. energy: -0.232 local terms energy: -175.098681 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -585.600745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.600745 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -183.471 Base-Backbone interact. energy: -0.909 local terms energy: -174.954868 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -53.783 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: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -553.387530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.387530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.387530 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.824 local terms energy: -167.440976 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -555.080861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.080861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.080861 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.116 local terms energy: -161.870559 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -474.441414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.441414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.441414 (E_RNA) where: Base-Base interactions energy: -330.421 where: short stacking energy: -152.812 Base-Backbone interact. energy: -1.022 local terms energy: -142.998514 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -432.622952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.622952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.622952 (E_RNA) where: Base-Base interactions energy: -295.394 where: short stacking energy: -131.272 Base-Backbone interact. energy: 1.470 local terms energy: -138.699339 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -33.753 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: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -398.725016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.725016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.725016 (E_RNA) where: Base-Base interactions energy: -259.268 where: short stacking energy: -118.628 Base-Backbone interact. energy: -0.853 local terms energy: -138.603732 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -372.338953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.338953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.338953 (E_RNA) where: Base-Base interactions energy: -247.049 where: short stacking energy: -111.480 Base-Backbone interact. energy: -1.013 local terms energy: -124.277178 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -20.131 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: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -288.544871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.544871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.544871 (E_RNA) where: Base-Base interactions energy: -164.986 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.141 local terms energy: -123.418027 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -15.271 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: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -599.988127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.988127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.988127 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -189.591 Base-Backbone interact. energy: 1.408 local terms energy: -175.956706 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -586.830410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830410 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -175.081 Base-Backbone interact. energy: -1.137 local terms energy: -176.325625 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -580.663380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.663380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663380 (E_RNA) where: Base-Base interactions energy: -398.185 where: short stacking energy: -191.051 Base-Backbone interact. energy: -0.537 local terms energy: -181.941487 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -54.579 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -544.748249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.748249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.748249 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.424 local terms energy: -164.815077 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -560.480527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.480527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.480527 (E_RNA) where: Base-Base interactions energy: -394.665 where: short stacking energy: -177.532 Base-Backbone interact. energy: -0.367 local terms energy: -165.447983 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -485.939173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.939173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.939173 (E_RNA) where: Base-Base interactions energy: -338.249 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.081 local terms energy: -147.609059 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -421.829173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.829173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.829173 (E_RNA) where: Base-Base interactions energy: -277.981 where: short stacking energy: -124.536 Base-Backbone interact. energy: -0.906 local terms energy: -142.942103 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -29.043 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: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -449.952146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.952146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.952146 (E_RNA) where: Base-Base interactions energy: -301.622 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.747 local terms energy: -147.582452 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -379.338856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.338856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.338856 (E_RNA) where: Base-Base interactions energy: -256.922 where: short stacking energy: -121.842 Base-Backbone interact. energy: 0.533 local terms energy: -122.949628 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -13.539 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: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -282.902174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.902174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.902174 (E_RNA) where: Base-Base interactions energy: -173.565 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.100 local terms energy: -109.237032 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -597.358616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.358616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.358616 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -181.631 Base-Backbone interact. energy: 0.023 local terms energy: -177.152677 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -587.682747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.682747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682747 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -186.244 Base-Backbone interact. energy: -0.407 local terms energy: -169.120817 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -57.618 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: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -577.190214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.190214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.190214 (E_RNA) where: Base-Base interactions energy: -420.119 where: short stacking energy: -184.283 Base-Backbone interact. energy: -0.372 local terms energy: -156.699744 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -575.810156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.810156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810156 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.002 local terms energy: -167.817408 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -553.527143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.527143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.527143 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.029 local terms energy: -158.814613 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -487.991617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.991617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.991617 (E_RNA) where: Base-Base interactions energy: -340.905 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.839 local terms energy: -146.247584 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -456.887421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.887421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.887421 (E_RNA) where: Base-Base interactions energy: -314.436 where: short stacking energy: -135.849 Base-Backbone interact. energy: -0.500 local terms energy: -141.951960 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -446.379929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.379929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.379929 (E_RNA) where: Base-Base interactions energy: -302.558 where: short stacking energy: -144.120 Base-Backbone interact. energy: -0.383 local terms energy: -143.439173 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -386.414982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.414982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.414982 (E_RNA) where: Base-Base interactions energy: -256.072 where: short stacking energy: -106.909 Base-Backbone interact. energy: 4.054 local terms energy: -134.397260 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -264.570600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.570600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.570600 (E_RNA) where: Base-Base interactions energy: -158.316 where: short stacking energy: -85.956 Base-Backbone interact. energy: -0.263 local terms energy: -105.991977 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -607.000923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.000923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000923 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -185.987 Base-Backbone interact. energy: -0.220 local terms energy: -174.907168 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -26.061 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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -584.422981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422981 (E_RNA) where: Base-Base interactions energy: -399.124 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.458 local terms energy: -184.841063 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -582.186337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.186337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.186337 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -186.967 Base-Backbone interact. energy: -0.066 local terms energy: -173.593380 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -556.522409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.522409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.522409 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -187.060 Base-Backbone interact. energy: -0.604 local terms energy: -153.334454 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -41.012 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: 196 Temperature: 1.100000 Total energy: -537.487447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.487447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.487447 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.400 local terms energy: -146.526549 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -40.237 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: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -490.251570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.251570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.251570 (E_RNA) where: Base-Base interactions energy: -344.767 where: short stacking energy: -149.332 Base-Backbone interact. energy: 0.930 local terms energy: -146.414796 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -477.191666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.191666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.191666 (E_RNA) where: Base-Base interactions energy: -333.176 where: short stacking energy: -148.507 Base-Backbone interact. energy: -0.470 local terms energy: -143.546339 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -461.595992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.595992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.595992 (E_RNA) where: Base-Base interactions energy: -331.346 where: short stacking energy: -136.722 Base-Backbone interact. energy: -0.316 local terms energy: -129.934114 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -378.752736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.752736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.752736 (E_RNA) where: Base-Base interactions energy: -253.255 where: short stacking energy: -109.071 Base-Backbone interact. energy: 2.609 local terms energy: -128.106685 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -260.660814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.660814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.660814 (E_RNA) where: Base-Base interactions energy: -163.056 where: short stacking energy: -69.640 Base-Backbone interact. energy: -0.378 local terms energy: -97.227094 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -605.540870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.540870 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -185.450 Base-Backbone interact. energy: 0.094 local terms energy: -180.695651 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -584.009575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.009575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009575 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -184.010 Base-Backbone interact. energy: -0.111 local terms energy: -185.488985 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -574.240983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.240983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.240983 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -177.950 Base-Backbone interact. energy: -0.400 local terms energy: -170.415046 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -553.606373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.606373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.606373 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.207 local terms energy: -160.872846 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -542.598655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.598655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.598655 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.829 local terms energy: -153.005780 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -41.746 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -517.025347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.025347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.025347 (E_RNA) where: Base-Base interactions energy: -365.837 where: short stacking energy: -147.318 Base-Backbone interact. energy: 1.602 local terms energy: -152.790349 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -449.653001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.653001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.653001 (E_RNA) where: Base-Base interactions energy: -314.570 where: short stacking energy: -133.692 Base-Backbone interact. energy: -0.476 local terms energy: -134.607207 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -34.082 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -403.589571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.589571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.589571 (E_RNA) where: Base-Base interactions energy: -267.074 where: short stacking energy: -116.149 Base-Backbone interact. energy: 0.978 local terms energy: -137.492847 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.972 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: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -403.806331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.806331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.806331 (E_RNA) where: Base-Base interactions energy: -278.851 where: short stacking energy: -122.460 Base-Backbone interact. energy: -0.580 local terms energy: -124.375442 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -254.276321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.276321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.276321 (E_RNA) where: Base-Base interactions energy: -163.030 where: short stacking energy: -83.673 Base-Backbone interact. energy: 1.040 local terms energy: -92.285935 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -17.981 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: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -600.428796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.428796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.428796 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -187.532 Base-Backbone interact. energy: -2.050 local terms energy: -177.234403 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -592.767021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.767021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.767021 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -184.687 Base-Backbone interact. energy: -0.210 local terms energy: -178.187631 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -584.923731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.923731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.923731 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -184.656 Base-Backbone interact. energy: -0.196 local terms energy: -165.571638 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -52.146 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -559.286246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.286246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.286246 (E_RNA) where: Base-Base interactions energy: -393.159 where: short stacking energy: -166.477 Base-Backbone interact. energy: -1.075 local terms energy: -165.051729 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -547.975133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.975133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.975133 (E_RNA) where: Base-Base interactions energy: -381.145 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.150 local terms energy: -166.680336 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -481.351784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.351784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.351784 (E_RNA) where: Base-Base interactions energy: -332.879 where: short stacking energy: -141.615 Base-Backbone interact. energy: -0.182 local terms energy: -148.290291 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -422.489515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.489515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.489515 (E_RNA) where: Base-Base interactions energy: -291.258 where: short stacking energy: -111.882 Base-Backbone interact. energy: 0.057 local terms energy: -131.288660 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -386.748089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.748089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.748089 (E_RNA) where: Base-Base interactions energy: -254.009 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.495 local terms energy: -132.244215 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -392.498891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.498891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.498891 (E_RNA) where: Base-Base interactions energy: -252.799 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.282 local terms energy: -139.418521 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.652 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -258.011111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.011111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.011111 (E_RNA) where: Base-Base interactions energy: -160.026 where: short stacking energy: -76.003 Base-Backbone interact. energy: -0.461 local terms energy: -97.524502 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -16.047 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: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -598.561124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.561124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561124 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -190.226 Base-Backbone interact. energy: -0.982 local terms energy: -172.865908 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -589.127071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127071 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -185.352 Base-Backbone interact. energy: -0.900 local terms energy: -173.207738 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -576.931420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.931420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931420 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -170.531 Base-Backbone interact. energy: 1.914 local terms energy: -168.262509 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -565.370839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.370839 (E_RNA) where: Base-Base interactions energy: -396.633 where: short stacking energy: -177.487 Base-Backbone interact. energy: -0.143 local terms energy: -168.594900 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -23.496 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -527.679506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.679506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679506 (E_RNA) where: Base-Base interactions energy: -371.154 where: short stacking energy: -165.242 Base-Backbone interact. energy: 0.451 local terms energy: -156.977008 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -504.522646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.522646 (E_RNA) where: Base-Base interactions energy: -346.700 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.960 local terms energy: -156.863612 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -37.510 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -418.955607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.955607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.955607 (E_RNA) where: Base-Base interactions energy: -289.115 where: short stacking energy: -133.249 Base-Backbone interact. energy: 2.054 local terms energy: -131.894756 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -400.340490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.340490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.340490 (E_RNA) where: Base-Base interactions energy: -266.848 where: short stacking energy: -118.240 Base-Backbone interact. energy: -0.274 local terms energy: -133.218150 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -28.091 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: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -381.965798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.965798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.965798 (E_RNA) where: Base-Base interactions energy: -243.606 where: short stacking energy: -111.490 Base-Backbone interact. energy: -1.438 local terms energy: -136.922649 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -26.820 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -259.593643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.593643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.593643 (E_RNA) where: Base-Base interactions energy: -148.058 where: short stacking energy: -82.252 Base-Backbone interact. energy: -0.371 local terms energy: -111.164593 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -609.659076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.659076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.659076 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -181.932 Base-Backbone interact. energy: 1.135 local terms energy: -180.085253 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.803 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -590.538605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.538605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.538605 (E_RNA) where: Base-Base interactions energy: -415.289 where: short stacking energy: -184.679 Base-Backbone interact. energy: -0.825 local terms energy: -174.424761 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -574.524201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.524201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.524201 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -181.376 Base-Backbone interact. energy: -0.231 local terms energy: -162.167433 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -570.320541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.320541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.320541 (E_RNA) where: Base-Base interactions energy: -387.507 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.034 local terms energy: -182.779608 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -538.612775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.612775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.612775 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -151.441 Base-Backbone interact. energy: -0.053 local terms energy: -163.483200 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -493.027836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.027836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.027836 (E_RNA) where: Base-Base interactions energy: -341.888 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.218 local terms energy: -150.921705 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -481.919978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.919978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.919978 (E_RNA) where: Base-Base interactions energy: -336.697 where: short stacking energy: -152.373 Base-Backbone interact. energy: -2.491 local terms energy: -142.731991 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -37.033 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: 200 Temperature: 1.250000 Total energy: -402.280512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.280512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.280512 (E_RNA) where: Base-Base interactions energy: -280.601 where: short stacking energy: -129.038 Base-Backbone interact. energy: -0.113 local terms energy: -121.565625 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -368.507324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.507324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.507324 (E_RNA) where: Base-Base interactions energy: -243.144 where: short stacking energy: -107.769 Base-Backbone interact. energy: -0.833 local terms energy: -124.530008 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -262.475696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.475696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.475696 (E_RNA) where: Base-Base interactions energy: -160.250 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.227 local terms energy: -101.998767 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -604.261886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.261886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261886 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -188.493 Base-Backbone interact. energy: -2.833 local terms energy: -181.181193 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -578.735816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.735816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.735816 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -183.790 Base-Backbone interact. energy: -0.109 local terms energy: -181.115219 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -27.219 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: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -573.739552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.739552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.739552 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.061 local terms energy: -180.335417 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -48.887 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -555.538625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.538625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.538625 (E_RNA) where: Base-Base interactions energy: -395.447 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.127 local terms energy: -159.963951 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -19.554 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -551.569163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.569163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.569163 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.158 local terms energy: -159.001646 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -505.870970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.870970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.870970 (E_RNA) where: Base-Base interactions energy: -347.708 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.886 local terms energy: -157.276410 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -478.838365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.838365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.838365 (E_RNA) where: Base-Base interactions energy: -321.979 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.685 local terms energy: -156.174268 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -40.620 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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -406.648750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.648750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.648750 (E_RNA) where: Base-Base interactions energy: -261.891 where: short stacking energy: -115.253 Base-Backbone interact. energy: -0.680 local terms energy: -144.078385 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -363.124837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.124837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.124837 (E_RNA) where: Base-Base interactions energy: -246.835 where: short stacking energy: -106.830 Base-Backbone interact. energy: -0.548 local terms energy: -115.742077 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -25.360 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: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -286.745203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.745203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.745203 (E_RNA) where: Base-Base interactions energy: -166.764 where: short stacking energy: -84.208 Base-Backbone interact. energy: 0.189 local terms energy: -120.170332 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -613.181421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.181421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.181421 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -184.948 Base-Backbone interact. energy: -0.041 local terms energy: -179.604169 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -578.048704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048704 (E_RNA) where: Base-Base interactions energy: -400.600 where: short stacking energy: -179.283 Base-Backbone interact. energy: -0.368 local terms energy: -177.080006 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -563.089514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.089514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.089514 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -164.540 Base-Backbone interact. energy: 0.403 local terms energy: -159.623906 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -576.015449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.015449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.015449 (E_RNA) where: Base-Base interactions energy: -398.139 where: short stacking energy: -183.003 Base-Backbone interact. energy: 4.407 local terms energy: -182.283254 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -54.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -547.283100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.283100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.283100 (E_RNA) where: Base-Base interactions energy: -381.906 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.318 local terms energy: -165.058399 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -42.967 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: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -508.140664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.140664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.140664 (E_RNA) where: Base-Base interactions energy: -355.026 where: short stacking energy: -161.193 Base-Backbone interact. energy: 2.202 local terms energy: -155.316546 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -464.063020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.063020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.063020 (E_RNA) where: Base-Base interactions energy: -322.239 where: short stacking energy: -142.984 Base-Backbone interact. energy: -1.375 local terms energy: -140.449066 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -404.574223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.574223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.574223 (E_RNA) where: Base-Base interactions energy: -269.551 where: short stacking energy: -119.872 Base-Backbone interact. energy: -0.715 local terms energy: -134.307677 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -357.215552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.215552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.215552 (E_RNA) where: Base-Base interactions energy: -244.741 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.130 local terms energy: -112.343975 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -10.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -272.763818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.763818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.763818 (E_RNA) where: Base-Base interactions energy: -159.111 where: short stacking energy: -83.511 Base-Backbone interact. energy: -2.483 local terms energy: -111.170116 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -18.815 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: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -596.431927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.431927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431927 (E_RNA) where: Base-Base interactions energy: -417.805 where: short stacking energy: -190.682 Base-Backbone interact. energy: -1.305 local terms energy: -177.322752 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -28.252 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: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -591.716283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.716283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716283 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.299 local terms energy: -178.926203 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -560.521217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.521217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521217 (E_RNA) where: Base-Base interactions energy: -393.336 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.090 local terms energy: -167.094414 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -41.667 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: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -565.207264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.207264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207264 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.043 local terms energy: -166.411996 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -52.296 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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -544.144672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.144672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.144672 (E_RNA) where: Base-Base interactions energy: -373.509 where: short stacking energy: -164.543 Base-Backbone interact. energy: 0.603 local terms energy: -171.238659 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -487.046622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.046622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.046622 (E_RNA) where: Base-Base interactions energy: -333.807 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.662 local terms energy: -152.577534 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -39.120 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -493.903039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.903039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.903039 (E_RNA) where: Base-Base interactions energy: -350.799 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.041 local terms energy: -143.063097 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -417.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.469900 (E_RNA) where: Base-Base interactions energy: -287.270 where: short stacking energy: -123.800 Base-Backbone interact. energy: -1.639 local terms energy: -128.561235 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -380.830419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.830419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.830419 (E_RNA) where: Base-Base interactions energy: -251.446 where: short stacking energy: -109.100 Base-Backbone interact. energy: -1.256 local terms energy: -128.128788 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -22.694 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: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -271.680449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.680449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.680449 (E_RNA) where: Base-Base interactions energy: -180.937 where: short stacking energy: -82.038 Base-Backbone interact. energy: -0.403 local terms energy: -90.340405 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -5.413 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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -599.030693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.030693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.030693 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -196.366 Base-Backbone interact. energy: -2.730 local terms energy: -179.563902 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -573.668162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.668162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.668162 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -156.870 Base-Backbone interact. energy: -1.020 local terms energy: -179.168137 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -574.827183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.827183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.827183 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.754 local terms energy: -161.182177 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -54.052 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -547.535691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.535691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.535691 (E_RNA) where: Base-Base interactions energy: -379.766 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.202 local terms energy: -167.568272 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -45.012 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -547.916820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.916820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.916820 (E_RNA) where: Base-Base interactions energy: -385.272 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.189 local terms energy: -162.456361 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -505.254471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.254471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.254471 (E_RNA) where: Base-Base interactions energy: -347.195 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.219 local terms energy: -157.840797 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -23.814 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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -391.521302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.521302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.521302 (E_RNA) where: Base-Base interactions energy: -259.301 where: short stacking energy: -118.526 Base-Backbone interact. energy: -0.454 local terms energy: -131.765828 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -465.696600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.696600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.696600 (E_RNA) where: Base-Base interactions energy: -325.841 where: short stacking energy: -140.368 Base-Backbone interact. energy: 0.435 local terms energy: -140.290822 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -380.993589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.993589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.993589 (E_RNA) where: Base-Base interactions energy: -257.966 where: short stacking energy: -104.669 Base-Backbone interact. energy: -1.120 local terms energy: -121.907579 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -260.893286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.893286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.893286 (E_RNA) where: Base-Base interactions energy: -154.854 where: short stacking energy: -75.468 Base-Backbone interact. energy: 2.177 local terms energy: -108.215782 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -13.236 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: 205 Temperature: 0.900000 Total energy: -602.037916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.037916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.037916 (E_RNA) where: Base-Base interactions energy: -413.135 where: short stacking energy: -193.338 Base-Backbone interact. energy: -2.510 local terms energy: -186.393640 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -29.960 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: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -588.837576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.837576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.837576 (E_RNA) where: Base-Base interactions energy: -407.237 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.610 local terms energy: -180.990659 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -26.712 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: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -575.337916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.337916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.337916 (E_RNA) where: Base-Base interactions energy: -398.682 where: short stacking energy: -178.011 Base-Backbone interact. energy: -0.327 local terms energy: -176.329562 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -560.063398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.063398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.063398 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.207 local terms energy: -165.022576 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -536.428629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.428629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.428629 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.283 local terms energy: -156.210340 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -512.144080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.144080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.144080 (E_RNA) where: Base-Base interactions energy: -354.526 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.113 local terms energy: -157.505571 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -392.525455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.525455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.525455 (E_RNA) where: Base-Base interactions energy: -259.855 where: short stacking energy: -107.496 Base-Backbone interact. energy: -1.567 local terms energy: -131.103459 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -452.912204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.912204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.912204 (E_RNA) where: Base-Base interactions energy: -306.058 where: short stacking energy: -134.765 Base-Backbone interact. energy: -0.697 local terms energy: -146.157041 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -377.141569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.141569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.141569 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -105.620 Base-Backbone interact. energy: 0.062 local terms energy: -124.818722 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -279.383030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.383030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.383030 (E_RNA) where: Base-Base interactions energy: -167.063 where: short stacking energy: -91.783 Base-Backbone interact. energy: 0.776 local terms energy: -113.095584 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -597.953465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.953465 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -182.949 Base-Backbone interact. energy: 0.435 local terms energy: -178.513942 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -55.320 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -586.729509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729509 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -189.662 Base-Backbone interact. energy: -0.238 local terms energy: -175.529732 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.394 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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -566.398641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.398641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.398641 (E_RNA) where: Base-Base interactions energy: -393.963 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.091 local terms energy: -172.344953 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -24.397 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: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -565.101655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.101655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.101655 (E_RNA) where: Base-Base interactions energy: -392.447 where: short stacking energy: -175.155 Base-Backbone interact. energy: -0.221 local terms energy: -172.434034 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -549.156172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156172 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.014 local terms energy: -167.189601 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -502.296577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.296577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.296577 (E_RNA) where: Base-Base interactions energy: -338.619 where: short stacking energy: -147.244 Base-Backbone interact. energy: -0.028 local terms energy: -163.648963 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -40.046 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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -379.663511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.663511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.663511 (E_RNA) where: Base-Base interactions energy: -243.482 where: short stacking energy: -116.427 Base-Backbone interact. energy: -1.097 local terms energy: -135.084626 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -22.780 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: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -456.784288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.784288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.784288 (E_RNA) where: Base-Base interactions energy: -311.136 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.339 local terms energy: -145.309460 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -38.035 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: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -363.104028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.104028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.104028 (E_RNA) where: Base-Base interactions energy: -249.438 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.536 local terms energy: -113.129673 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -296.759829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.759829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.759829 (E_RNA) where: Base-Base interactions energy: -179.078 where: short stacking energy: -94.760 Base-Backbone interact. energy: 0.890 local terms energy: -118.572051 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -595.312304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312304 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -184.033 Base-Backbone interact. energy: -1.052 local terms energy: -181.205865 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -570.404148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.404148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.404148 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -163.019 Base-Backbone interact. energy: -1.385 local terms energy: -176.798566 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.045 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -584.902159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.902159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.902159 (E_RNA) where: Base-Base interactions energy: -404.033 where: short stacking energy: -178.563 Base-Backbone interact. energy: -0.150 local terms energy: -180.718467 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -557.135163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.135163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135163 (E_RNA) where: Base-Base interactions energy: -393.013 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.143 local terms energy: -163.979047 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -541.788397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.788397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.788397 (E_RNA) where: Base-Base interactions energy: -383.133 where: short stacking energy: -163.739 Base-Backbone interact. energy: -1.021 local terms energy: -157.634839 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -503.789597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.789597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.789597 (E_RNA) where: Base-Base interactions energy: -360.021 where: short stacking energy: -154.400 Base-Backbone interact. energy: 1.070 local terms energy: -144.837981 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -402.531588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.531588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.531588 (E_RNA) where: Base-Base interactions energy: -274.010 where: short stacking energy: -120.400 Base-Backbone interact. energy: -0.653 local terms energy: -127.868299 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -457.584404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.584404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.584404 (E_RNA) where: Base-Base interactions energy: -338.343 where: short stacking energy: -140.441 Base-Backbone interact. energy: -0.236 local terms energy: -119.005627 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -29.419 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: 207 Temperature: 1.300000 Total energy: -395.286019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.286019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.286019 (E_RNA) where: Base-Base interactions energy: -270.808 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.367 local terms energy: -124.111084 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -271.082527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.082527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.082527 (E_RNA) where: Base-Base interactions energy: -155.063 where: short stacking energy: -87.415 Base-Backbone interact. energy: -0.610 local terms energy: -115.408851 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -591.203813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.203813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.203813 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.611 local terms energy: -180.524473 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -582.530028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.530028 (E_RNA) where: Base-Base interactions energy: -404.874 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.013 local terms energy: -177.642353 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -19.502 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -588.894159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.894159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.894159 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -178.255 Base-Backbone interact. energy: -1.197 local terms energy: -173.072745 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -548.737146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.737146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.737146 (E_RNA) where: Base-Base interactions energy: -382.349 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.675 local terms energy: -165.712820 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -537.593516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.593516 (E_RNA) where: Base-Base interactions energy: -379.213 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.942 local terms energy: -157.438292 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -499.068537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.068537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.068537 (E_RNA) where: Base-Base interactions energy: -338.178 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.314 local terms energy: -160.576209 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -483.459359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.459359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.459359 (E_RNA) where: Base-Base interactions energy: -337.216 where: short stacking energy: -149.832 Base-Backbone interact. energy: 1.028 local terms energy: -147.270918 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -373.939121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.939121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.939121 (E_RNA) where: Base-Base interactions energy: -250.450 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.881 local terms energy: -122.608142 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -19.351 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: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -404.362143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.362143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.362143 (E_RNA) where: Base-Base interactions energy: -283.382 where: short stacking energy: -126.403 Base-Backbone interact. energy: -0.738 local terms energy: -120.241747 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -260.231635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.231635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.231635 (E_RNA) where: Base-Base interactions energy: -160.554 where: short stacking energy: -89.327 Base-Backbone interact. energy: 1.058 local terms energy: -100.736046 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -598.328077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.328077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.328077 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -186.257 Base-Backbone interact. energy: -0.444 local terms energy: -180.415981 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -600.925896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.925896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.925896 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -173.867 Base-Backbone interact. energy: 0.637 local terms energy: -173.822215 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -564.091992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.091992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.091992 (E_RNA) where: Base-Base interactions energy: -406.962 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.563 local terms energy: -156.567102 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -46.207 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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -553.062085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.062085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.062085 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.096 local terms energy: -155.144363 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -542.399711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.399711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.399711 (E_RNA) where: Base-Base interactions energy: -374.151 where: short stacking energy: -152.927 Base-Backbone interact. energy: 0.799 local terms energy: -169.048190 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -30.005 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: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -469.349137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.349137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.349137 (E_RNA) where: Base-Base interactions energy: -330.368 where: short stacking energy: -136.857 Base-Backbone interact. energy: 0.187 local terms energy: -139.167956 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -34.558 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: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -440.831026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.831026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.831026 (E_RNA) where: Base-Base interactions energy: -302.552 where: short stacking energy: -137.636 Base-Backbone interact. energy: -0.409 local terms energy: -137.870341 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -396.713073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.713073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.713073 (E_RNA) where: Base-Base interactions energy: -279.224 where: short stacking energy: -107.712 Base-Backbone interact. energy: 1.434 local terms energy: -118.923140 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -366.336129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.336129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.336129 (E_RNA) where: Base-Base interactions energy: -244.837 where: short stacking energy: -115.375 Base-Backbone interact. energy: 0.785 local terms energy: -122.283918 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -259.677305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.677305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.677305 (E_RNA) where: Base-Base interactions energy: -144.847 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.039 local terms energy: -114.791447 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -590.468450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.468450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.468450 (E_RNA) where: Base-Base interactions energy: -402.121 where: short stacking energy: -183.281 Base-Backbone interact. energy: -1.273 local terms energy: -187.075039 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -583.419767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.419767 (E_RNA) where: Base-Base interactions energy: -421.494 where: short stacking energy: -174.951 Base-Backbone interact. energy: -0.118 local terms energy: -161.807360 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -570.780393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.780393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.780393 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.019 local terms energy: -176.937399 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -560.086294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.086294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.086294 (E_RNA) where: Base-Base interactions energy: -392.004 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.126 local terms energy: -167.955354 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -533.433701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.433701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.433701 (E_RNA) where: Base-Base interactions energy: -376.675 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.967 local terms energy: -155.792190 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -493.016383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.016383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.016383 (E_RNA) where: Base-Base interactions energy: -336.304 where: short stacking energy: -140.884 Base-Backbone interact. energy: -1.492 local terms energy: -155.220742 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -27.357 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: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -430.547735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.547735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.547735 (E_RNA) where: Base-Base interactions energy: -292.832 where: short stacking energy: -116.537 Base-Backbone interact. energy: -0.750 local terms energy: -136.965917 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -28.424 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: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -436.472429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.472429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.472429 (E_RNA) where: Base-Base interactions energy: -300.385 where: short stacking energy: -134.645 Base-Backbone interact. energy: -1.073 local terms energy: -135.014619 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -28.466 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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -390.231702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.231702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.231702 (E_RNA) where: Base-Base interactions energy: -262.761 where: short stacking energy: -107.400 Base-Backbone interact. energy: -0.082 local terms energy: -127.389180 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -23.316 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: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -267.377120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.377120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.377120 (E_RNA) where: Base-Base interactions energy: -171.037 where: short stacking energy: -83.104 Base-Backbone interact. energy: -0.447 local terms energy: -95.892922 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -603.198968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.198968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.198968 (E_RNA) where: Base-Base interactions energy: -409.300 where: short stacking energy: -188.632 Base-Backbone interact. energy: -0.295 local terms energy: -193.603198 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -57.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -577.754510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.754510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754510 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -177.235 Base-Backbone interact. energy: -0.090 local terms energy: -172.811894 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -25.053 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: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -563.410537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.410537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410537 (E_RNA) where: Base-Base interactions energy: -395.086 where: short stacking energy: -161.031 Base-Backbone interact. energy: 0.629 local terms energy: -168.953440 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -549.180331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.180331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.180331 (E_RNA) where: Base-Base interactions energy: -379.510 where: short stacking energy: -160.056 Base-Backbone interact. energy: -1.170 local terms energy: -168.500242 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -548.087666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.087666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.087666 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.020 local terms energy: -151.885634 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -487.013185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.013185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.013185 (E_RNA) where: Base-Base interactions energy: -342.224 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.526 local terms energy: -144.262522 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -385.982157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.982157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.982157 (E_RNA) where: Base-Base interactions energy: -250.591 where: short stacking energy: -109.565 Base-Backbone interact. energy: -2.208 local terms energy: -133.182387 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -437.305938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.305938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.305938 (E_RNA) where: Base-Base interactions energy: -305.865 where: short stacking energy: -143.080 Base-Backbone interact. energy: 0.244 local terms energy: -131.685169 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -387.304577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.304577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.304577 (E_RNA) where: Base-Base interactions energy: -265.228 where: short stacking energy: -113.314 Base-Backbone interact. energy: -0.617 local terms energy: -121.459478 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -20.139 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: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -260.755160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.755160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.755160 (E_RNA) where: Base-Base interactions energy: -154.531 where: short stacking energy: -86.526 Base-Backbone interact. energy: 2.186 local terms energy: -108.410013 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -599.262369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.262369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262369 (E_RNA) where: Base-Base interactions energy: -410.397 where: short stacking energy: -181.592 Base-Backbone interact. energy: -0.127 local terms energy: -188.738657 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -53.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -582.381361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.381361 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -182.713 Base-Backbone interact. energy: -0.069 local terms energy: -166.552762 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -567.823627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.823627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823627 (E_RNA) where: Base-Base interactions energy: -388.063 where: short stacking energy: -162.271 Base-Backbone interact. energy: 0.222 local terms energy: -179.982468 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -547.875084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.875084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.875084 (E_RNA) where: Base-Base interactions energy: -372.783 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.460 local terms energy: -174.631746 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -502.910231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.910231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.910231 (E_RNA) where: Base-Base interactions energy: -348.304 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.754 local terms energy: -153.852065 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -566.882809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.882809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882809 (E_RNA) where: Base-Base interactions energy: -405.561 where: short stacking energy: -180.186 Base-Backbone interact. energy: -0.059 local terms energy: -161.262364 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -46.223 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -475.440793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.440793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.440793 (E_RNA) where: Base-Base interactions energy: -338.310 where: short stacking energy: -138.181 Base-Backbone interact. energy: 2.960 local terms energy: -140.090970 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -379.840711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.840711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.840711 (E_RNA) where: Base-Base interactions energy: -250.789 where: short stacking energy: -104.908 Base-Backbone interact. energy: 0.784 local terms energy: -129.835532 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -13.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -391.469552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.469552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.469552 (E_RNA) where: Base-Base interactions energy: -269.464 where: short stacking energy: -117.994 Base-Backbone interact. energy: 0.425 local terms energy: -122.430811 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -22.217 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: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -274.666277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.666277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.666277 (E_RNA) where: Base-Base interactions energy: -170.302 where: short stacking energy: -89.994 Base-Backbone interact. energy: 0.149 local terms energy: -104.513610 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -8.060 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: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -598.220981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.220981 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -186.313 Base-Backbone interact. energy: -0.618 local terms energy: -183.808703 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -53.984 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -574.038246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.038246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038246 (E_RNA) where: Base-Base interactions energy: -405.984 where: short stacking energy: -176.463 Base-Backbone interact. energy: -0.179 local terms energy: -167.875574 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -589.689365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.689365 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -173.810 Base-Backbone interact. energy: 0.030 local terms energy: -172.843651 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -551.750163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.750163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.750163 (E_RNA) where: Base-Base interactions energy: -378.896 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.606 local terms energy: -172.247624 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -501.826186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.826186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.826186 (E_RNA) where: Base-Base interactions energy: -344.258 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.409 local terms energy: -157.159804 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -543.012037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.012037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.012037 (E_RNA) where: Base-Base interactions energy: -381.848 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.076 local terms energy: -161.087652 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -500.276979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.276979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.276979 (E_RNA) where: Base-Base interactions energy: -349.522 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.415 local terms energy: -150.339458 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -39.411 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -399.778466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.778466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.778466 (E_RNA) where: Base-Base interactions energy: -274.727 where: short stacking energy: -128.598 Base-Backbone interact. energy: -0.508 local terms energy: -124.542955 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -364.211431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.211431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.211431 (E_RNA) where: Base-Base interactions energy: -246.104 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.158 local terms energy: -117.949268 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -260.937831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.937831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.937831 (E_RNA) where: Base-Base interactions energy: -160.081 where: short stacking energy: -87.549 Base-Backbone interact. energy: -0.037 local terms energy: -100.818964 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -16.005 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -598.266823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.266823 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -190.924 Base-Backbone interact. energy: -0.288 local terms energy: -174.211261 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -579.644316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.644316 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -179.479 Base-Backbone interact. energy: -0.027 local terms energy: -173.397841 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -593.306000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306000 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -179.471 Base-Backbone interact. energy: -1.186 local terms energy: -173.548866 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -28.152 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -526.570002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.570002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.570002 (E_RNA) where: Base-Base interactions energy: -370.078 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.035 local terms energy: -156.457450 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -544.944216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.944216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.944216 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -172.950 Base-Backbone interact. energy: -0.269 local terms energy: -151.058479 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -499.921961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.921961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.921961 (E_RNA) where: Base-Base interactions energy: -347.549 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.308 local terms energy: -152.065021 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -419.427491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.427491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.427491 (E_RNA) where: Base-Base interactions energy: -283.280 where: short stacking energy: -134.823 Base-Backbone interact. energy: 0.119 local terms energy: -136.265528 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.335 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -473.180404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.180404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.180404 (E_RNA) where: Base-Base interactions energy: -333.722 where: short stacking energy: -148.005 Base-Backbone interact. energy: 0.233 local terms energy: -139.691753 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -373.128945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.128945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.128945 (E_RNA) where: Base-Base interactions energy: -247.170 where: short stacking energy: -111.337 Base-Backbone interact. energy: 0.803 local terms energy: -126.761769 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -289.168538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.168538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.168538 (E_RNA) where: Base-Base interactions energy: -189.271 where: short stacking energy: -93.501 Base-Backbone interact. energy: -1.651 local terms energy: -98.246522 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -606.890040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.890040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.890040 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -192.086 Base-Backbone interact. energy: 0.369 local terms energy: -184.906958 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -588.790652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.790652 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -175.981 Base-Backbone interact. energy: 0.949 local terms energy: -172.962767 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -585.498945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.498945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.498945 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -188.200 Base-Backbone interact. energy: -0.005 local terms energy: -163.873584 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -550.418376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.418376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.418376 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.086 local terms energy: -157.915781 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -44.118 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -537.379222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.379222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.379222 (E_RNA) where: Base-Base interactions energy: -363.984 where: short stacking energy: -166.168 Base-Backbone interact. energy: -1.789 local terms energy: -171.605915 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -503.721680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.721680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.721680 (E_RNA) where: Base-Base interactions energy: -350.229 where: short stacking energy: -162.139 Base-Backbone interact. energy: 0.733 local terms energy: -154.226114 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -414.254988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.254988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.254988 (E_RNA) where: Base-Base interactions energy: -272.287 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.036 local terms energy: -141.931691 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -442.044614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.044614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.044614 (E_RNA) where: Base-Base interactions energy: -295.630 where: short stacking energy: -132.405 Base-Backbone interact. energy: -1.208 local terms energy: -145.206156 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -31.395 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: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -360.686819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.686819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.686819 (E_RNA) where: Base-Base interactions energy: -248.953 where: short stacking energy: -110.968 Base-Backbone interact. energy: -1.356 local terms energy: -110.377691 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -21.521 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -280.458171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.458171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.458171 (E_RNA) where: Base-Base interactions energy: -177.109 where: short stacking energy: -80.272 Base-Backbone interact. energy: 0.078 local terms energy: -103.427669 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -602.841575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.841575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841575 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -181.285 Base-Backbone interact. energy: -0.006 local terms energy: -171.753894 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -593.261770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.261770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.261770 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -189.109 Base-Backbone interact. energy: 3.175 local terms energy: -183.836067 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -55.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -570.316147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.316147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.316147 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -166.583 Base-Backbone interact. energy: -1.261 local terms energy: -177.537859 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -552.847077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847077 (E_RNA) where: Base-Base interactions energy: -381.200 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.326 local terms energy: -171.320371 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -534.334779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.334779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.334779 (E_RNA) where: Base-Base interactions energy: -373.679 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.099 local terms energy: -160.557629 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -506.555927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.555927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.555927 (E_RNA) where: Base-Base interactions energy: -365.442 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.923 local terms energy: -140.190683 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -416.824371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.824371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.824371 (E_RNA) where: Base-Base interactions energy: -266.108 where: short stacking energy: -119.712 Base-Backbone interact. energy: -0.473 local terms energy: -150.243122 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -426.328502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.328502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.328502 (E_RNA) where: Base-Base interactions energy: -278.897 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.204 local terms energy: -147.227535 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -30.500 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -369.421140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.421140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.421140 (E_RNA) where: Base-Base interactions energy: -250.167 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.361 local terms energy: -118.892956 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -270.098872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.098872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.098872 (E_RNA) where: Base-Base interactions energy: -138.035 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.932 local terms energy: -131.131807 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -612.793765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.793765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.793765 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -186.172 Base-Backbone interact. energy: -0.392 local terms energy: -183.762815 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -597.971337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.971337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.971337 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -188.038 Base-Backbone interact. energy: -0.500 local terms energy: -189.492097 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -28.062 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: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -570.933673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933673 (E_RNA) where: Base-Base interactions energy: -407.681 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.082 local terms energy: -163.170467 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -47.079 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: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -558.296214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.296214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296214 (E_RNA) where: Base-Base interactions energy: -398.025 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.423 local terms energy: -159.848128 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -24.265 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: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -522.199343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.199343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.199343 (E_RNA) where: Base-Base interactions energy: -362.888 where: short stacking energy: -156.677 Base-Backbone interact. energy: 0.119 local terms energy: -159.430317 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -45.004 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: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -499.234460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.234460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.234460 (E_RNA) where: Base-Base interactions energy: -349.342 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.032 local terms energy: -149.860393 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -413.074194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.074194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.074194 (E_RNA) where: Base-Base interactions energy: -277.738 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.926 local terms energy: -134.410101 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -406.867159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.867159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.867159 (E_RNA) where: Base-Base interactions energy: -271.513 where: short stacking energy: -110.247 Base-Backbone interact. energy: 1.462 local terms energy: -136.816386 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -25.004 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -372.284678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.284678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.284678 (E_RNA) where: Base-Base interactions energy: -242.198 where: short stacking energy: -106.721 Base-Backbone interact. energy: -0.122 local terms energy: -129.964912 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -275.508347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.508347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.508347 (E_RNA) where: Base-Base interactions energy: -159.945 where: short stacking energy: -90.355 Base-Backbone interact. energy: -0.282 local terms energy: -115.281149 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -599.465349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.465349 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -185.023 Base-Backbone interact. energy: -0.152 local terms energy: -187.323506 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -55.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -599.527069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.527069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.527069 (E_RNA) where: Base-Base interactions energy: -422.515 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.186 local terms energy: -176.825776 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -51.230 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: 218 Temperature: 1.000000 Total energy: -577.634590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.634590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634590 (E_RNA) where: Base-Base interactions energy: -405.226 where: short stacking energy: -179.111 Base-Backbone interact. energy: -0.599 local terms energy: -171.809871 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -561.478236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.478236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.478236 (E_RNA) where: Base-Base interactions energy: -397.982 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.970 local terms energy: -162.526688 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -528.700513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.700513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.700513 (E_RNA) where: Base-Base interactions energy: -360.692 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.266 local terms energy: -167.742514 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -42.519 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -508.186378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.186378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.186378 (E_RNA) where: Base-Base interactions energy: -342.068 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.877 local terms energy: -165.241260 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -397.245984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.245984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.245984 (E_RNA) where: Base-Base interactions energy: -274.081 where: short stacking energy: -130.943 Base-Backbone interact. energy: -0.355 local terms energy: -122.809962 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -27.023 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: 218 Temperature: 1.250000 Total energy: -403.164245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.164245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.164245 (E_RNA) where: Base-Base interactions energy: -278.687 where: short stacking energy: -126.573 Base-Backbone interact. energy: -0.563 local terms energy: -123.914678 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -371.323454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.323454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.323454 (E_RNA) where: Base-Base interactions energy: -256.969 where: short stacking energy: -116.232 Base-Backbone interact. energy: 0.058 local terms energy: -114.412679 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -19.905 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: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -274.294628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.294628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.294628 (E_RNA) where: Base-Base interactions energy: -162.296 where: short stacking energy: -81.527 Base-Backbone interact. energy: -0.243 local terms energy: -111.755855 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -588.583132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.583132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.583132 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -179.083 Base-Backbone interact. energy: -0.531 local terms energy: -181.890535 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -55.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -581.224319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.224319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.224319 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -178.556 Base-Backbone interact. energy: -0.212 local terms energy: -170.864964 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -575.797422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.797422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.797422 (E_RNA) where: Base-Base interactions energy: -416.013 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.049 local terms energy: -159.736066 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -42.825 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -557.067815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.067815 (E_RNA) where: Base-Base interactions energy: -386.526 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.079 local terms energy: -170.463301 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.194 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -554.564408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.564408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.564408 (E_RNA) where: Base-Base interactions energy: -393.436 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.013 local terms energy: -161.114486 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -514.682102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.682102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.682102 (E_RNA) where: Base-Base interactions energy: -366.721 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.070 local terms energy: -147.891466 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -45.773 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -445.372889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.372889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.372889 (E_RNA) where: Base-Base interactions energy: -310.339 where: short stacking energy: -136.348 Base-Backbone interact. energy: -1.122 local terms energy: -133.912247 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -398.730746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.730746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.730746 (E_RNA) where: Base-Base interactions energy: -282.790 where: short stacking energy: -130.904 Base-Backbone interact. energy: -0.148 local terms energy: -115.792186 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -366.962186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.962186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.962186 (E_RNA) where: Base-Base interactions energy: -251.235 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.314 local terms energy: -115.413031 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -26.700 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: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -273.686861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.686861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.686861 (E_RNA) where: Base-Base interactions energy: -160.092 where: short stacking energy: -89.611 Base-Backbone interact. energy: 0.042 local terms energy: -113.636799 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -591.217303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.217303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.217303 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -186.371 Base-Backbone interact. energy: -0.026 local terms energy: -164.420054 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.518 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: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -572.744684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.744684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.744684 (E_RNA) where: Base-Base interactions energy: -405.655 where: short stacking energy: -172.989 Base-Backbone interact. energy: -0.564 local terms energy: -166.525135 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -566.891217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.891217 (E_RNA) where: Base-Base interactions energy: -400.975 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.740 local terms energy: -165.176225 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -46.246 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -569.723498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723498 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -179.593 Base-Backbone interact. energy: 4.567 local terms energy: -169.145356 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -554.130493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.130493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.130493 (E_RNA) where: Base-Base interactions energy: -392.229 where: short stacking energy: -178.716 Base-Backbone interact. energy: 0.158 local terms energy: -162.059188 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -480.830502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.830502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.830502 (E_RNA) where: Base-Base interactions energy: -326.299 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.604 local terms energy: -153.927864 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -464.426069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.426069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.426069 (E_RNA) where: Base-Base interactions energy: -325.401 where: short stacking energy: -135.815 Base-Backbone interact. energy: -0.129 local terms energy: -138.895971 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -419.247833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.247833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.247833 (E_RNA) where: Base-Base interactions energy: -284.384 where: short stacking energy: -123.961 Base-Backbone interact. energy: -0.258 local terms energy: -134.605037 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -354.007104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.007104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.007104 (E_RNA) where: Base-Base interactions energy: -229.141 where: short stacking energy: -101.356 Base-Backbone interact. energy: -0.307 local terms energy: -124.559849 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -289.218035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.218035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.218035 (E_RNA) where: Base-Base interactions energy: -174.668 where: short stacking energy: -76.784 Base-Backbone interact. energy: 2.794 local terms energy: -117.344142 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -596.668136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.668136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.668136 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -179.001 Base-Backbone interact. energy: -0.003 local terms energy: -176.935642 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -54.867 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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -571.291869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.291869 (E_RNA) where: Base-Base interactions energy: -403.622 where: short stacking energy: -177.198 Base-Backbone interact. energy: -0.918 local terms energy: -166.751563 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -577.404975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.404975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.404975 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -189.444 Base-Backbone interact. energy: -0.146 local terms energy: -169.108800 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -555.874276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.874276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874276 (E_RNA) where: Base-Base interactions energy: -395.979 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.113 local terms energy: -159.782644 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -26.331 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: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -555.558071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.558071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558071 (E_RNA) where: Base-Base interactions energy: -388.291 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.330 local terms energy: -166.936857 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -476.873873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.873873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.873873 (E_RNA) where: Base-Base interactions energy: -325.079 where: short stacking energy: -150.892 Base-Backbone interact. energy: -1.612 local terms energy: -150.182969 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -17.921 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -473.580041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.580041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.580041 (E_RNA) where: Base-Base interactions energy: -332.462 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.385 local terms energy: -140.732716 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -432.847535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.847535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.847535 (E_RNA) where: Base-Base interactions energy: -305.956 where: short stacking energy: -128.670 Base-Backbone interact. energy: -0.081 local terms energy: -126.810393 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -364.936793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.936793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.936793 (E_RNA) where: Base-Base interactions energy: -235.651 where: short stacking energy: -101.912 Base-Backbone interact. energy: 0.115 local terms energy: -129.401326 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -20.876 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -296.430875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.430875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.430875 (E_RNA) where: Base-Base interactions energy: -190.416 where: short stacking energy: -94.348 Base-Backbone interact. energy: 0.150 local terms energy: -106.164723 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -14.813 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: 222 Temperature: 0.900000 Total energy: -593.634973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.634973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634973 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -191.158 Base-Backbone interact. energy: -0.713 local terms energy: -178.856593 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -574.899768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.899768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.899768 (E_RNA) where: Base-Base interactions energy: -401.726 where: short stacking energy: -177.754 Base-Backbone interact. energy: -0.248 local terms energy: -172.925700 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -558.356871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.356871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.356871 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -172.344 Base-Backbone interact. energy: 1.712 local terms energy: -159.556280 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.592 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -567.431684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.431684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.431684 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.886 local terms energy: -171.227648 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -550.665805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.665805 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.787 local terms energy: -162.024836 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -450.448524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.448524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.448524 (E_RNA) where: Base-Base interactions energy: -305.604 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.723 local terms energy: -144.121389 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -485.090189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.090189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.090189 (E_RNA) where: Base-Base interactions energy: -324.969 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.273 local terms energy: -159.847813 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -459.833027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.833027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.833027 (E_RNA) where: Base-Base interactions energy: -317.267 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.117 local terms energy: -142.448868 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -32.277 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -373.429236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.429236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.429236 (E_RNA) where: Base-Base interactions energy: -250.328 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.798 local terms energy: -122.304026 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -315.141065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.141065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.141065 (E_RNA) where: Base-Base interactions energy: -192.852 where: short stacking energy: -91.952 Base-Backbone interact. energy: -0.696 local terms energy: -121.593051 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -17.849 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: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -602.974949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.974949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.974949 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -184.628 Base-Backbone interact. energy: -1.756 local terms energy: -175.670707 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -580.170013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.170013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.170013 (E_RNA) where: Base-Base interactions energy: -405.013 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.112 local terms energy: -175.045754 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -567.426281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.426281 (E_RNA) where: Base-Base interactions energy: -391.833 where: short stacking energy: -166.638 Base-Backbone interact. energy: 0.689 local terms energy: -176.282119 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -559.479430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.479430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479430 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -176.117 Base-Backbone interact. energy: -0.643 local terms energy: -161.046441 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -40.846 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -560.237942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.237942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237942 (E_RNA) where: Base-Base interactions energy: -399.923 where: short stacking energy: -179.002 Base-Backbone interact. energy: -0.571 local terms energy: -159.743231 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -500.727396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.727396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.727396 (E_RNA) where: Base-Base interactions energy: -344.003 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.686 local terms energy: -156.038179 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -419.608295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.608295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.608295 (E_RNA) where: Base-Base interactions energy: -279.601 where: short stacking energy: -115.466 Base-Backbone interact. energy: -0.173 local terms energy: -139.833934 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -27.760 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: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -427.698516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.698516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.698516 (E_RNA) where: Base-Base interactions energy: -285.737 where: short stacking energy: -122.161 Base-Backbone interact. energy: -0.785 local terms energy: -141.177223 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -345.976715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.976715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.976715 (E_RNA) where: Base-Base interactions energy: -231.693 where: short stacking energy: -91.361 Base-Backbone interact. energy: -0.127 local terms energy: -114.157015 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -334.877209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.877209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.877209 (E_RNA) where: Base-Base interactions energy: -211.104 where: short stacking energy: -97.567 Base-Backbone interact. energy: -0.649 local terms energy: -123.124784 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -598.742432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.742432 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -176.582 Base-Backbone interact. energy: -0.432 local terms energy: -178.727078 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -53.000 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -578.144072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.144072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.144072 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -177.978 Base-Backbone interact. energy: -0.155 local terms energy: -168.541323 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -560.104666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104666 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.598 local terms energy: -168.395180 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -552.662751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662751 (E_RNA) where: Base-Base interactions energy: -385.853 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.708 local terms energy: -166.101428 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -569.735166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.735166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.735166 (E_RNA) where: Base-Base interactions energy: -404.506 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.594 local terms energy: -164.635422 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -495.480539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.480539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.480539 (E_RNA) where: Base-Base interactions energy: -343.507 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.379 local terms energy: -151.594087 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -37.189 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -482.214407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.214407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.214407 (E_RNA) where: Base-Base interactions energy: -327.930 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.779 local terms energy: -153.505525 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -395.303821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.303821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.303821 (E_RNA) where: Base-Base interactions energy: -268.391 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.217 local terms energy: -126.696396 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -366.512644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.512644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.512644 (E_RNA) where: Base-Base interactions energy: -241.823 where: short stacking energy: -126.288 Base-Backbone interact. energy: 1.732 local terms energy: -126.421863 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -29.621 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: 224 Temperature: 1.350000 Total energy: -313.029774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.029774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.029774 (E_RNA) where: Base-Base interactions energy: -205.560 where: short stacking energy: -90.512 Base-Backbone interact. energy: 1.782 local terms energy: -109.252608 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -601.504942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.504942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.504942 (E_RNA) where: Base-Base interactions energy: -415.184 where: short stacking energy: -180.354 Base-Backbone interact. energy: -0.350 local terms energy: -185.970360 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -52.898 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: 225 Temperature: 0.950000 Total energy: -578.812352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.812352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.812352 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -177.827 Base-Backbone interact. energy: -0.051 local terms energy: -166.497707 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -43.851 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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -562.088542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.088542 (E_RNA) where: Base-Base interactions energy: -402.793 where: short stacking energy: -177.807 Base-Backbone interact. energy: -0.549 local terms energy: -158.746673 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -41.806 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: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -569.639693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.639693 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -174.709 Base-Backbone interact. energy: -0.186 local terms energy: -176.416434 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -551.244939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.244939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.244939 (E_RNA) where: Base-Base interactions energy: -381.497 where: short stacking energy: -170.123 Base-Backbone interact. energy: 0.958 local terms energy: -170.706473 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -47.600 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -495.749598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.749598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.749598 (E_RNA) where: Base-Base interactions energy: -342.464 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.007 local terms energy: -153.278548 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -473.992789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.992789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992789 (E_RNA) where: Base-Base interactions energy: -332.267 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.545 local terms energy: -141.180536 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -395.322104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.322104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.322104 (E_RNA) where: Base-Base interactions energy: -266.823 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.680 local terms energy: -127.819775 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.503 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: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -329.383728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.383728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.383728 (E_RNA) where: Base-Base interactions energy: -219.388 where: short stacking energy: -98.845 Base-Backbone interact. energy: -0.468 local terms energy: -109.528405 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -366.240813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.240813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.240813 (E_RNA) where: Base-Base interactions energy: -247.189 where: short stacking energy: -105.575 Base-Backbone interact. energy: 0.696 local terms energy: -119.748068 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -596.035764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.035764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.035764 (E_RNA) where: Base-Base interactions energy: -412.898 where: short stacking energy: -178.765 Base-Backbone interact. energy: -0.216 local terms energy: -182.922135 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -582.999759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.999759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.999759 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.341 local terms energy: -163.210856 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -593.503762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.503762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.503762 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -174.043 Base-Backbone interact. energy: 0.505 local terms energy: -177.437196 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -545.333385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.333385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.333385 (E_RNA) where: Base-Base interactions energy: -388.222 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.024 local terms energy: -157.087941 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -541.313246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.313246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.313246 (E_RNA) where: Base-Base interactions energy: -381.534 where: short stacking energy: -172.047 Base-Backbone interact. energy: -1.447 local terms energy: -158.332941 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -500.901579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.901579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.901579 (E_RNA) where: Base-Base interactions energy: -349.240 where: short stacking energy: -145.865 Base-Backbone interact. energy: -0.300 local terms energy: -151.361478 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -19.438 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: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -446.153538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.153538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.153538 (E_RNA) where: Base-Base interactions energy: -314.920 where: short stacking energy: -136.339 Base-Backbone interact. energy: -0.273 local terms energy: -130.960473 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -399.863343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.863343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.863343 (E_RNA) where: Base-Base interactions energy: -274.244 where: short stacking energy: -123.927 Base-Backbone interact. energy: 2.517 local terms energy: -128.136393 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -381.438276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.438276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.438276 (E_RNA) where: Base-Base interactions energy: -254.541 where: short stacking energy: -114.585 Base-Backbone interact. energy: -0.058 local terms energy: -126.839307 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -323.495834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.495834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.495834 (E_RNA) where: Base-Base interactions energy: -209.327 where: short stacking energy: -83.502 Base-Backbone interact. energy: -0.648 local terms energy: -113.521182 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.300 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: 227 Temperature: 0.900000 Total energy: -593.112150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.112150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.112150 (E_RNA) where: Base-Base interactions energy: -410.653 where: short stacking energy: -179.110 Base-Backbone interact. energy: -0.629 local terms energy: -181.830139 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -54.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -583.353957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.353957 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -185.600 Base-Backbone interact. energy: -0.301 local terms energy: -169.159715 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -572.131312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.131312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.131312 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.026 local terms energy: -173.174134 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -558.301906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.301906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.301906 (E_RNA) where: Base-Base interactions energy: -393.146 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.178 local terms energy: -164.977762 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -532.023158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.023158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.023158 (E_RNA) where: Base-Base interactions energy: -374.856 where: short stacking energy: -152.294 Base-Backbone interact. energy: -0.451 local terms energy: -156.716111 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -509.485809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.485809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.485809 (E_RNA) where: Base-Base interactions energy: -351.043 where: short stacking energy: -161.689 Base-Backbone interact. energy: -1.379 local terms energy: -157.063725 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -478.162453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.162453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.162453 (E_RNA) where: Base-Base interactions energy: -341.516 where: short stacking energy: -146.773 Base-Backbone interact. energy: 0.155 local terms energy: -136.801412 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -408.940602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.940602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.940602 (E_RNA) where: Base-Base interactions energy: -270.218 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.852 local terms energy: -137.870802 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -362.725677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.725677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.725677 (E_RNA) where: Base-Base interactions energy: -247.833 where: short stacking energy: -106.564 Base-Backbone interact. energy: -0.971 local terms energy: -113.921523 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -352.763237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.763237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.763237 (E_RNA) where: Base-Base interactions energy: -242.317 where: short stacking energy: -110.017 Base-Backbone interact. energy: 0.091 local terms energy: -110.536970 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -610.121334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.121334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.121334 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -186.373 Base-Backbone interact. energy: 0.012 local terms energy: -185.772324 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -585.250449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.250449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.250449 (E_RNA) where: Base-Base interactions energy: -410.105 where: short stacking energy: -179.881 Base-Backbone interact. energy: -0.128 local terms energy: -175.017518 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -53.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -574.969732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.969732 (E_RNA) where: Base-Base interactions energy: -403.131 where: short stacking energy: -179.940 Base-Backbone interact. energy: -0.258 local terms energy: -171.581638 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -545.992919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.992919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.992919 (E_RNA) where: Base-Base interactions energy: -379.704 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.104 local terms energy: -166.185458 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -47.100 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: 228 Temperature: 1.100000 Total energy: -522.046022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.046022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.046022 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.168 local terms energy: -160.175317 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -43.606 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: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -548.059623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.059623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.059623 (E_RNA) where: Base-Base interactions energy: -380.595 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.066 local terms energy: -167.398676 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -476.191347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.191347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.191347 (E_RNA) where: Base-Base interactions energy: -352.325 where: short stacking energy: -157.526 Base-Backbone interact. energy: 4.256 local terms energy: -128.122188 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -389.778286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.778286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.778286 (E_RNA) where: Base-Base interactions energy: -253.911 where: short stacking energy: -116.841 Base-Backbone interact. energy: -0.679 local terms energy: -135.187950 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -22.938 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: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -358.680771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.680771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.680771 (E_RNA) where: Base-Base interactions energy: -245.989 where: short stacking energy: -120.032 Base-Backbone interact. energy: -0.160 local terms energy: -112.531755 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -4.685 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: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -299.669105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.669105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.669105 (E_RNA) where: Base-Base interactions energy: -188.629 where: short stacking energy: -90.086 Base-Backbone interact. energy: -0.631 local terms energy: -110.409782 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -12.113 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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -610.505775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.505775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.505775 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -189.130 Base-Backbone interact. energy: -0.043 local terms energy: -174.190862 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -561.607578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.607578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.607578 (E_RNA) where: Base-Base interactions energy: -397.873 where: short stacking energy: -179.445 Base-Backbone interact. energy: -0.105 local terms energy: -163.629630 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -573.234325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.234325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.234325 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -183.387 Base-Backbone interact. energy: 1.315 local terms energy: -170.646544 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -546.679194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.679194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.679194 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.421 local terms energy: -150.089790 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -525.398039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.398039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.398039 (E_RNA) where: Base-Base interactions energy: -365.218 where: short stacking energy: -158.973 Base-Backbone interact. energy: -1.459 local terms energy: -158.720643 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.852 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -534.461507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.461507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.461507 (E_RNA) where: Base-Base interactions energy: -391.856 where: short stacking energy: -169.537 Base-Backbone interact. energy: 0.372 local terms energy: -142.977375 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -38.373 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -483.909441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.909441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.909441 (E_RNA) where: Base-Base interactions energy: -324.592 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.041 local terms energy: -159.276594 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -34.289 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: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -377.869798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.869798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.869798 (E_RNA) where: Base-Base interactions energy: -254.496 where: short stacking energy: -113.866 Base-Backbone interact. energy: 0.139 local terms energy: -123.512290 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -27.401 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -379.088045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.088045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.088045 (E_RNA) where: Base-Base interactions energy: -251.526 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.156 local terms energy: -127.405579 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -278.779437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.779437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.779437 (E_RNA) where: Base-Base interactions energy: -173.241 where: short stacking energy: -79.543 Base-Backbone interact. energy: -1.340 local terms energy: -104.198326 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -16.300 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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -616.236618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.236618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.236618 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -190.944 Base-Backbone interact. energy: -0.398 local terms energy: -182.257359 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -569.798610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798610 (E_RNA) where: Base-Base interactions energy: -406.567 where: short stacking energy: -175.301 Base-Backbone interact. energy: -0.179 local terms energy: -163.053129 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -579.485885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.485885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485885 (E_RNA) where: Base-Base interactions energy: -407.723 where: short stacking energy: -179.129 Base-Backbone interact. energy: -0.010 local terms energy: -171.752115 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -544.827354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.827354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.827354 (E_RNA) where: Base-Base interactions energy: -379.748 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.252 local terms energy: -164.827945 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -548.972479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.972479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.972479 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.954 local terms energy: -151.291404 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -503.043101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.043101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.043101 (E_RNA) where: Base-Base interactions energy: -339.437 where: short stacking energy: -145.371 Base-Backbone interact. energy: 0.000 local terms energy: -163.606554 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -505.699208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.699208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.699208 (E_RNA) where: Base-Base interactions energy: -358.964 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.244 local terms energy: -146.491406 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -371.056360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.056360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.056360 (E_RNA) where: Base-Base interactions energy: -237.493 where: short stacking energy: -106.677 Base-Backbone interact. energy: 0.316 local terms energy: -133.878825 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -27.632 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -391.853221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.853221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.853221 (E_RNA) where: Base-Base interactions energy: -272.965 where: short stacking energy: -124.906 Base-Backbone interact. energy: -0.476 local terms energy: -118.412255 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -276.070069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.070069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.070069 (E_RNA) where: Base-Base interactions energy: -165.811 where: short stacking energy: -80.644 Base-Backbone interact. energy: -0.973 local terms energy: -109.286680 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -607.388495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.388495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388495 (E_RNA) where: Base-Base interactions energy: -430.527 where: short stacking energy: -186.261 Base-Backbone interact. energy: -0.222 local terms energy: -176.640355 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -54.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -580.213959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.213959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.213959 (E_RNA) where: Base-Base interactions energy: -402.177 where: short stacking energy: -180.615 Base-Backbone interact. energy: -0.006 local terms energy: -178.030931 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -566.995905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.995905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.995905 (E_RNA) where: Base-Base interactions energy: -401.284 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.017 local terms energy: -165.694799 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -544.966758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.966758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.966758 (E_RNA) where: Base-Base interactions energy: -378.650 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.039 local terms energy: -166.277776 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -522.604546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.604546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.604546 (E_RNA) where: Base-Base interactions energy: -383.970 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.394 local terms energy: -138.240735 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -513.108867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.108867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.108867 (E_RNA) where: Base-Base interactions energy: -355.591 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.484 local terms energy: -157.034122 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -476.044839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.044839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.044839 (E_RNA) where: Base-Base interactions energy: -330.897 where: short stacking energy: -139.447 Base-Backbone interact. energy: 3.007 local terms energy: -148.154792 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -424.756476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.756476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.756476 (E_RNA) where: Base-Base interactions energy: -276.486 where: short stacking energy: -120.856 Base-Backbone interact. energy: -0.684 local terms energy: -147.586486 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -353.737657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.737657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.737657 (E_RNA) where: Base-Base interactions energy: -232.635 where: short stacking energy: -108.983 Base-Backbone interact. energy: -1.476 local terms energy: -119.626817 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -20.841 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: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -281.005799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.005799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.005799 (E_RNA) where: Base-Base interactions energy: -158.856 where: short stacking energy: -84.314 Base-Backbone interact. energy: -1.936 local terms energy: -120.213210 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -606.069539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.069539 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -184.854 Base-Backbone interact. energy: -1.040 local terms energy: -180.461523 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -579.965703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.965703 (E_RNA) where: Base-Base interactions energy: -407.434 where: short stacking energy: -182.680 Base-Backbone interact. energy: -0.660 local terms energy: -171.871833 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -564.049709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.049709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.049709 (E_RNA) where: Base-Base interactions energy: -398.541 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.347 local terms energy: -165.162553 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -567.361636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.361636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361636 (E_RNA) where: Base-Base interactions energy: -400.345 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.966 local terms energy: -166.050965 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -48.350 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: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -529.993414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.993414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.993414 (E_RNA) where: Base-Base interactions energy: -379.947 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.563 local terms energy: -149.483730 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -500.705369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.705369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.705369 (E_RNA) where: Base-Base interactions energy: -343.654 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.413 local terms energy: -156.638347 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -43.288 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -419.433668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.433668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.433668 (E_RNA) where: Base-Base interactions energy: -285.476 where: short stacking energy: -132.609 Base-Backbone interact. energy: 0.418 local terms energy: -134.375525 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -441.546641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.546641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.546641 (E_RNA) where: Base-Base interactions energy: -309.053 where: short stacking energy: -126.697 Base-Backbone interact. energy: -0.075 local terms energy: -132.418380 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -374.152000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.152000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.152000 (E_RNA) where: Base-Base interactions energy: -264.235 where: short stacking energy: -111.850 Base-Backbone interact. energy: -1.228 local terms energy: -108.689681 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -298.851248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.851248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.851248 (E_RNA) where: Base-Base interactions energy: -195.847 where: short stacking energy: -96.546 Base-Backbone interact. energy: -0.470 local terms energy: -102.534365 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -12.836 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: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -598.935864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.935864 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -189.740 Base-Backbone interact. energy: -0.459 local terms energy: -178.580725 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -576.004783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.004783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004783 (E_RNA) where: Base-Base interactions energy: -393.558 where: short stacking energy: -183.390 Base-Backbone interact. energy: 0.498 local terms energy: -182.945247 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -566.477920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.477920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.477920 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.653 local terms energy: -170.581466 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.327 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: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -541.989157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.989157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.989157 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.576 local terms energy: -163.044034 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.669 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: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -548.393418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.393418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.393418 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.256 local terms energy: -165.145836 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -441.309532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.309532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.309532 (E_RNA) where: Base-Base interactions energy: -302.263 where: short stacking energy: -140.554 Base-Backbone interact. energy: 1.030 local terms energy: -140.077156 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -476.260694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.260694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.260694 (E_RNA) where: Base-Base interactions energy: -331.929 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.003 local terms energy: -144.329462 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -38.673 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -440.520980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.520980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.520980 (E_RNA) where: Base-Base interactions energy: -306.722 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.878 local terms energy: -132.921012 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -23.917 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: 233 Temperature: 1.300000 Total energy: -357.572079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.572079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.572079 (E_RNA) where: Base-Base interactions energy: -241.023 where: short stacking energy: -116.133 Base-Backbone interact. energy: -0.462 local terms energy: -116.086740 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -12.384 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: 233 Temperature: 1.350000 Total energy: -308.216428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.216428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.216428 (E_RNA) where: Base-Base interactions energy: -191.718 where: short stacking energy: -96.010 Base-Backbone interact. energy: 0.490 local terms energy: -116.989110 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -18.256 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: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -590.304108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.304108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304108 (E_RNA) where: Base-Base interactions energy: -409.114 where: short stacking energy: -188.201 Base-Backbone interact. energy: -0.085 local terms energy: -181.105206 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -57.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -590.487954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.487954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487954 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -181.972 Base-Backbone interact. energy: -0.909 local terms energy: -175.880716 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -22.377 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: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -573.075069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.075069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.075069 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -176.405 Base-Backbone interact. energy: -0.496 local terms energy: -174.623185 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -545.689413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.689413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.689413 (E_RNA) where: Base-Base interactions energy: -375.088 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.345 local terms energy: -170.256567 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -45.594 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: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -519.664846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.664846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.664846 (E_RNA) where: Base-Base interactions energy: -374.820 where: short stacking energy: -159.228 Base-Backbone interact. energy: 0.774 local terms energy: -145.618983 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -441.685644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.685644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.685644 (E_RNA) where: Base-Base interactions energy: -298.999 where: short stacking energy: -130.830 Base-Backbone interact. energy: -0.375 local terms energy: -142.312524 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -31.556 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -499.978632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.978632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.978632 (E_RNA) where: Base-Base interactions energy: -366.735 where: short stacking energy: -146.793 Base-Backbone interact. energy: -1.346 local terms energy: -131.896754 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -457.219407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.219407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.219407 (E_RNA) where: Base-Base interactions energy: -312.722 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.016 local terms energy: -144.481927 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -327.666725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.666725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.666725 (E_RNA) where: Base-Base interactions energy: -210.625 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.859 local terms energy: -116.182372 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -334.492531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.492531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.492531 (E_RNA) where: Base-Base interactions energy: -215.646 where: short stacking energy: -104.732 Base-Backbone interact. energy: -0.522 local terms energy: -118.324241 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -590.975135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.975135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.975135 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -191.514 Base-Backbone interact. energy: -0.193 local terms energy: -185.140853 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -53.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -576.997511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.997511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.997511 (E_RNA) where: Base-Base interactions energy: -400.385 where: short stacking energy: -170.814 Base-Backbone interact. energy: -1.537 local terms energy: -175.075215 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -578.703165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.703165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.703165 (E_RNA) where: Base-Base interactions energy: -410.169 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.093 local terms energy: -168.441037 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -551.820580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.820580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.820580 (E_RNA) where: Base-Base interactions energy: -391.110 where: short stacking energy: -166.378 Base-Backbone interact. energy: 1.269 local terms energy: -161.979580 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -41.012 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -540.548139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.548139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.548139 (E_RNA) where: Base-Base interactions energy: -369.491 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.815 local terms energy: -170.243084 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -525.850631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.850631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.850631 (E_RNA) where: Base-Base interactions energy: -377.020 where: short stacking energy: -145.243 Base-Backbone interact. energy: -0.494 local terms energy: -148.336073 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -38.289 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: 235 Temperature: 1.200000 Total energy: -435.230421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.230421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.230421 (E_RNA) where: Base-Base interactions energy: -286.054 where: short stacking energy: -139.054 Base-Backbone interact. energy: -1.692 local terms energy: -147.484077 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -451.344992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.344992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.344992 (E_RNA) where: Base-Base interactions energy: -315.922 where: short stacking energy: -128.468 Base-Backbone interact. energy: -1.206 local terms energy: -134.217287 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -313.930415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.930415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.930415 (E_RNA) where: Base-Base interactions energy: -198.858 where: short stacking energy: -98.827 Base-Backbone interact. energy: 0.969 local terms energy: -116.041364 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -13.905 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: 235 Temperature: 1.350000 Total energy: -353.930602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.930602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.930602 (E_RNA) where: Base-Base interactions energy: -228.108 where: short stacking energy: -104.058 Base-Backbone interact. energy: -2.033 local terms energy: -123.789371 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -594.018054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018054 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -184.086 Base-Backbone interact. energy: -0.859 local terms energy: -173.826277 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -579.186846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.186846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186846 (E_RNA) where: Base-Base interactions energy: -396.074 where: short stacking energy: -181.745 Base-Backbone interact. energy: -0.108 local terms energy: -183.005178 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -51.597 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -569.049052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.049052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.049052 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -183.923 Base-Backbone interact. energy: -0.286 local terms energy: -150.093482 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -47.083 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: 236 Temperature: 1.050000 Total energy: -547.688938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.688938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.688938 (E_RNA) where: Base-Base interactions energy: -378.453 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.732 local terms energy: -168.504542 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -43.963 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: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -546.535771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.535771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.535771 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.664 local terms energy: -161.539492 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -518.561502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.561502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.561502 (E_RNA) where: Base-Base interactions energy: -363.537 where: short stacking energy: -154.724 Base-Backbone interact. energy: 1.586 local terms energy: -156.610450 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -463.974602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.974602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.974602 (E_RNA) where: Base-Base interactions energy: -327.823 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.942 local terms energy: -135.210065 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -33.536 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: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -428.076373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.076373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.076373 (E_RNA) where: Base-Base interactions energy: -299.638 where: short stacking energy: -118.610 Base-Backbone interact. energy: -0.550 local terms energy: -127.887870 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -308.142612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.142612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.142612 (E_RNA) where: Base-Base interactions energy: -194.819 where: short stacking energy: -100.303 Base-Backbone interact. energy: -1.034 local terms energy: -112.289102 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -349.973880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.973880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.973880 (E_RNA) where: Base-Base interactions energy: -233.624 where: short stacking energy: -107.174 Base-Backbone interact. energy: -0.545 local terms energy: -115.804975 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -580.565280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.565280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.565280 (E_RNA) where: Base-Base interactions energy: -405.480 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.658 local terms energy: -174.427067 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -582.588855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.588855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.588855 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -175.581 Base-Backbone interact. energy: -2.574 local terms energy: -171.243121 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -559.835990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.835990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.835990 (E_RNA) where: Base-Base interactions energy: -387.768 where: short stacking energy: -177.165 Base-Backbone interact. energy: -0.628 local terms energy: -171.440252 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -22.057 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: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -558.107472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.107472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.107472 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.352 local terms energy: -157.172800 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -530.548970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.548970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.548970 (E_RNA) where: Base-Base interactions energy: -383.521 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.073 local terms energy: -146.954997 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -42.657 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -521.158284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.158284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.158284 (E_RNA) where: Base-Base interactions energy: -353.637 where: short stacking energy: -153.384 Base-Backbone interact. energy: 0.001 local terms energy: -167.522106 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -497.241850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.241850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.241850 (E_RNA) where: Base-Base interactions energy: -331.453 where: short stacking energy: -140.499 Base-Backbone interact. energy: -0.162 local terms energy: -165.626611 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -43.974 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: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -407.627253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.627253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.627253 (E_RNA) where: Base-Base interactions energy: -283.245 where: short stacking energy: -137.695 Base-Backbone interact. energy: 0.494 local terms energy: -124.876023 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -314.279403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.279403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.279403 (E_RNA) where: Base-Base interactions energy: -205.923 where: short stacking energy: -88.119 Base-Backbone interact. energy: 0.016 local terms energy: -108.372231 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -357.716153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.716153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.716153 (E_RNA) where: Base-Base interactions energy: -239.139 where: short stacking energy: -101.442 Base-Backbone interact. energy: -0.711 local terms energy: -117.866663 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -585.264567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.264567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.264567 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -183.243 Base-Backbone interact. energy: -1.470 local terms energy: -168.762353 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -46.927 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -584.062201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062201 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -165.139 Base-Backbone interact. energy: -2.367 local terms energy: -170.854392 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -570.906957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.906957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.906957 (E_RNA) where: Base-Base interactions energy: -397.178 where: short stacking energy: -172.321 Base-Backbone interact. energy: -1.333 local terms energy: -172.395140 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -551.973083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.973083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973083 (E_RNA) where: Base-Base interactions energy: -385.278 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.007 local terms energy: -166.688755 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -24.639 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: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -515.548492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.548492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.548492 (E_RNA) where: Base-Base interactions energy: -371.473 where: short stacking energy: -158.249 Base-Backbone interact. energy: 3.126 local terms energy: -147.202104 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -512.701325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.701325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.701325 (E_RNA) where: Base-Base interactions energy: -369.433 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.521 local terms energy: -142.747497 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -479.654228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.654228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.654228 (E_RNA) where: Base-Base interactions energy: -323.053 where: short stacking energy: -142.938 Base-Backbone interact. energy: -1.116 local terms energy: -155.485706 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -398.154953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.154953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.154953 (E_RNA) where: Base-Base interactions energy: -293.541 where: short stacking energy: -128.839 Base-Backbone interact. energy: -0.688 local terms energy: -103.925870 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -373.090598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.090598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.090598 (E_RNA) where: Base-Base interactions energy: -256.137 where: short stacking energy: -118.096 Base-Backbone interact. energy: -0.816 local terms energy: -116.137306 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -301.233483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.233483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.233483 (E_RNA) where: Base-Base interactions energy: -186.008 where: short stacking energy: -83.912 Base-Backbone interact. energy: -0.824 local terms energy: -114.401605 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -19.983 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: 239 Temperature: 0.900000 Total energy: -595.606973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606973 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -180.778 Base-Backbone interact. energy: -0.719 local terms energy: -181.160199 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -588.721334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.721334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.721334 (E_RNA) where: Base-Base interactions energy: -408.896 where: short stacking energy: -179.582 Base-Backbone interact. energy: -0.807 local terms energy: -179.018313 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -24.711 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: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -567.077301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.077301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077301 (E_RNA) where: Base-Base interactions energy: -396.270 where: short stacking energy: -174.603 Base-Backbone interact. energy: -1.332 local terms energy: -169.475501 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -551.011849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.011849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011849 (E_RNA) where: Base-Base interactions energy: -382.870 where: short stacking energy: -184.648 Base-Backbone interact. energy: -1.305 local terms energy: -166.837404 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -547.489037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.489037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489037 (E_RNA) where: Base-Base interactions energy: -385.539 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.152 local terms energy: -161.798092 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -484.083305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.083305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.083305 (E_RNA) where: Base-Base interactions energy: -332.839 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.954 local terms energy: -150.290678 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -514.457045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.457045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.457045 (E_RNA) where: Base-Base interactions energy: -378.433 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.261 local terms energy: -135.762658 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -396.486003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.486003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.486003 (E_RNA) where: Base-Base interactions energy: -261.568 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.621 local terms energy: -134.297187 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -384.573910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.573910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.573910 (E_RNA) where: Base-Base interactions energy: -245.711 where: short stacking energy: -115.844 Base-Backbone interact. energy: -0.422 local terms energy: -138.440284 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -270.041942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.041942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.041942 (E_RNA) where: Base-Base interactions energy: -150.705 where: short stacking energy: -79.856 Base-Backbone interact. energy: -0.638 local terms energy: -118.698284 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -590.282527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282527 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -175.433 Base-Backbone interact. energy: -0.093 local terms energy: -171.118290 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -591.200141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.200141 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -183.863 Base-Backbone interact. energy: -0.738 local terms energy: -176.623872 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -51.241 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -567.732368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.732368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732368 (E_RNA) where: Base-Base interactions energy: -398.498 where: short stacking energy: -175.372 Base-Backbone interact. energy: 0.578 local terms energy: -169.812094 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -558.647273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.647273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.647273 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.815 local terms energy: -170.427869 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -536.645070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.645070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.645070 (E_RNA) where: Base-Base interactions energy: -387.273 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.951 local terms energy: -148.420651 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -41.398 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: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -498.083281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.083281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.083281 (E_RNA) where: Base-Base interactions energy: -341.235 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.081 local terms energy: -156.767407 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -488.006323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.006323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.006323 (E_RNA) where: Base-Base interactions energy: -357.971 where: short stacking energy: -140.153 Base-Backbone interact. energy: 0.529 local terms energy: -130.564587 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -34.620 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: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -408.969247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.969247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.969247 (E_RNA) where: Base-Base interactions energy: -269.164 where: short stacking energy: -117.110 Base-Backbone interact. energy: -2.461 local terms energy: -137.344727 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -380.014079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.014079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.014079 (E_RNA) where: Base-Base interactions energy: -256.969 where: short stacking energy: -122.345 Base-Backbone interact. energy: -0.472 local terms energy: -122.572738 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -277.757336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.757336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.757336 (E_RNA) where: Base-Base interactions energy: -160.675 where: short stacking energy: -89.919 Base-Backbone interact. energy: 0.091 local terms energy: -117.173305 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -595.057966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057966 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -182.639 Base-Backbone interact. energy: -0.522 local terms energy: -170.778766 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -52.642 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -577.550327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.550327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.550327 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -174.778 Base-Backbone interact. energy: -0.691 local terms energy: -170.037880 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -571.199089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.199089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.199089 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -173.781 Base-Backbone interact. energy: -0.851 local terms energy: -174.579347 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -53.926 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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -552.116760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.116760 (E_RNA) where: Base-Base interactions energy: -399.644 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.463 local terms energy: -152.009874 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -541.302444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.302444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.302444 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.394 local terms energy: -142.562633 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -471.669864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.669864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.669864 (E_RNA) where: Base-Base interactions energy: -329.667 where: short stacking energy: -147.821 Base-Backbone interact. energy: -1.508 local terms energy: -140.495183 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -478.555826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.555826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.555826 (E_RNA) where: Base-Base interactions energy: -330.262 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.350 local terms energy: -147.943214 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -399.963404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.963404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.963404 (E_RNA) where: Base-Base interactions energy: -278.872 where: short stacking energy: -124.684 Base-Backbone interact. energy: -1.086 local terms energy: -120.004663 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -357.385680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.385680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.385680 (E_RNA) where: Base-Base interactions energy: -231.651 where: short stacking energy: -101.133 Base-Backbone interact. energy: 3.605 local terms energy: -129.339768 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -277.226560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.226560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.226560 (E_RNA) where: Base-Base interactions energy: -160.153 where: short stacking energy: -75.205 Base-Backbone interact. energy: 1.252 local terms energy: -118.325915 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -15.221 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: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -601.407432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.407432 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.487 local terms energy: -178.564252 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.623 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -587.920021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.920021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.920021 (E_RNA) where: Base-Base interactions energy: -411.511 where: short stacking energy: -179.894 Base-Backbone interact. energy: -0.829 local terms energy: -175.580190 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -569.283015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.283015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.283015 (E_RNA) where: Base-Base interactions energy: -397.721 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.517 local terms energy: -171.045173 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -544.743953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.743953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.743953 (E_RNA) where: Base-Base interactions energy: -374.021 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.205 local terms energy: -170.518464 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -542.442203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.442203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.442203 (E_RNA) where: Base-Base interactions energy: -392.440 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.278 local terms energy: -149.724334 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -40.219 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -479.351012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.351012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.351012 (E_RNA) where: Base-Base interactions energy: -337.165 where: short stacking energy: -149.909 Base-Backbone interact. energy: 2.219 local terms energy: -144.404444 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -479.175580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.175580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.175580 (E_RNA) where: Base-Base interactions energy: -319.582 where: short stacking energy: -130.423 Base-Backbone interact. energy: -0.262 local terms energy: -159.331758 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -404.330151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.330151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.330151 (E_RNA) where: Base-Base interactions energy: -282.088 where: short stacking energy: -133.099 Base-Backbone interact. energy: -0.761 local terms energy: -121.481579 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -18.115 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: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -352.746307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.746307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.746307 (E_RNA) where: Base-Base interactions energy: -225.043 where: short stacking energy: -106.074 Base-Backbone interact. energy: -0.912 local terms energy: -126.791045 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -274.746653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.746653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.746653 (E_RNA) where: Base-Base interactions energy: -179.616 where: short stacking energy: -87.274 Base-Backbone interact. energy: -0.601 local terms energy: -94.529345 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -11.189 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -591.591795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.591795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591795 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.253 local terms energy: -179.099929 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -589.237515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.237515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.237515 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -182.028 Base-Backbone interact. energy: -1.200 local terms energy: -168.762935 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -50.109 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: 243 Temperature: 1.000000 Total energy: -570.854770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.854770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.854770 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -185.325 Base-Backbone interact. energy: -0.131 local terms energy: -170.049281 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -26.030 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -556.393957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.393957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.393957 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.145 local terms energy: -174.282791 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -534.717628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.717628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.717628 (E_RNA) where: Base-Base interactions energy: -377.057 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.843 local terms energy: -156.817878 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -42.520 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -498.370068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.370068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.370068 (E_RNA) where: Base-Base interactions energy: -339.089 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.521 local terms energy: -158.759806 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -474.446144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.446144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.446144 (E_RNA) where: Base-Base interactions energy: -326.003 where: short stacking energy: -133.924 Base-Backbone interact. energy: -1.079 local terms energy: -147.364859 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -408.541900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.541900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.541900 (E_RNA) where: Base-Base interactions energy: -273.207 where: short stacking energy: -131.377 Base-Backbone interact. energy: -0.581 local terms energy: -134.754691 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -337.959577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.959577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.959577 (E_RNA) where: Base-Base interactions energy: -222.031 where: short stacking energy: -88.968 Base-Backbone interact. energy: -1.135 local terms energy: -114.793274 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -11.292 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: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -286.280141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.280141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.280141 (E_RNA) where: Base-Base interactions energy: -185.041 where: short stacking energy: -85.787 Base-Backbone interact. energy: -0.773 local terms energy: -100.465362 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -588.908759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.908759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.908759 (E_RNA) where: Base-Base interactions energy: -408.906 where: short stacking energy: -185.254 Base-Backbone interact. energy: -0.090 local terms energy: -179.913031 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -30.630 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: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -585.588821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.588821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.588821 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.461 local terms energy: -169.801080 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -575.654547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.654547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.654547 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -182.457 Base-Backbone interact. energy: -0.675 local terms energy: -179.555342 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -565.542410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.542410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542410 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -173.601 Base-Backbone interact. energy: -0.179 local terms energy: -170.625522 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -509.389409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.389409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.389409 (E_RNA) where: Base-Base interactions energy: -356.236 where: short stacking energy: -143.093 Base-Backbone interact. energy: 2.792 local terms energy: -155.945241 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -502.317802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.317802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.317802 (E_RNA) where: Base-Base interactions energy: -357.198 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.364 local terms energy: -144.756111 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -465.200142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.200142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.200142 (E_RNA) where: Base-Base interactions energy: -315.273 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.072 local terms energy: -149.855379 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -401.661181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.661181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.661181 (E_RNA) where: Base-Base interactions energy: -265.749 where: short stacking energy: -119.153 Base-Backbone interact. energy: -1.408 local terms energy: -134.504222 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -359.152648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.152648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.152648 (E_RNA) where: Base-Base interactions energy: -221.142 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.957 local terms energy: -137.053640 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -306.117999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.117999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.117999 (E_RNA) where: Base-Base interactions energy: -203.076 where: short stacking energy: -82.634 Base-Backbone interact. energy: -0.133 local terms energy: -102.908280 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -586.160137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160137 (E_RNA) where: Base-Base interactions energy: -408.824 where: short stacking energy: -183.976 Base-Backbone interact. energy: -1.180 local terms energy: -176.156227 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -27.445 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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -585.989806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.989806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.989806 (E_RNA) where: Base-Base interactions energy: -413.677 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.039 local terms energy: -172.274623 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -580.638694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638694 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -178.320 Base-Backbone interact. energy: 0.531 local terms energy: -166.325684 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -552.290925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.290925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.290925 (E_RNA) where: Base-Base interactions energy: -385.974 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.511 local terms energy: -165.806436 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -22.210 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -521.919015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.919015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.919015 (E_RNA) where: Base-Base interactions energy: -367.588 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.536 local terms energy: -153.795110 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -517.246577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.246577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.246577 (E_RNA) where: Base-Base interactions energy: -360.827 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.912 local terms energy: -155.507791 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -45.615 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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -473.781200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.781200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.781200 (E_RNA) where: Base-Base interactions energy: -336.408 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.415 local terms energy: -136.957234 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -364.434107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.434107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.434107 (E_RNA) where: Base-Base interactions energy: -244.327 where: short stacking energy: -108.509 Base-Backbone interact. energy: -0.495 local terms energy: -119.612815 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -392.632225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.632225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.632225 (E_RNA) where: Base-Base interactions energy: -259.474 where: short stacking energy: -117.885 Base-Backbone interact. energy: -0.264 local terms energy: -132.894864 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -332.781438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.781438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.781438 (E_RNA) where: Base-Base interactions energy: -235.408 where: short stacking energy: -101.988 Base-Backbone interact. energy: -0.629 local terms energy: -96.744212 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -592.851904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.851904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.851904 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -185.539 Base-Backbone interact. energy: -0.067 local terms energy: -182.049337 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -51.980 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: 246 Temperature: 0.950000 Total energy: -577.779782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.779782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779782 (E_RNA) where: Base-Base interactions energy: -406.120 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.531 local terms energy: -171.129364 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -571.575551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575551 (E_RNA) where: Base-Base interactions energy: -397.218 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.032 local terms energy: -174.325708 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -569.773423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773423 (E_RNA) where: Base-Base interactions energy: -394.063 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.419 local terms energy: -175.292074 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -511.102548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.102548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.102548 (E_RNA) where: Base-Base interactions energy: -361.573 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.329 local terms energy: -149.200514 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -501.965756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.965756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.965756 (E_RNA) where: Base-Base interactions energy: -359.753 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.132 local terms energy: -142.080007 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -462.037146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.037146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.037146 (E_RNA) where: Base-Base interactions energy: -316.375 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.634 local terms energy: -145.028586 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -34.406 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: 246 Temperature: 1.250000 Total energy: -388.282270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.282270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.282270 (E_RNA) where: Base-Base interactions energy: -254.521 where: short stacking energy: -117.179 Base-Backbone interact. energy: -1.301 local terms energy: -132.460908 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -385.491972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.491972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.491972 (E_RNA) where: Base-Base interactions energy: -263.336 where: short stacking energy: -117.198 Base-Backbone interact. energy: -1.966 local terms energy: -120.190133 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -22.739 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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -337.672431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.672431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.672431 (E_RNA) where: Base-Base interactions energy: -231.454 where: short stacking energy: -108.917 Base-Backbone interact. energy: -0.298 local terms energy: -105.920962 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -583.980696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980696 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -184.842 Base-Backbone interact. energy: -0.006 local terms energy: -178.563681 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -581.074429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.074429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074429 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -175.269 Base-Backbone interact. energy: -0.051 local terms energy: -172.960540 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -45.318 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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -573.226133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.226133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226133 (E_RNA) where: Base-Base interactions energy: -393.216 where: short stacking energy: -175.475 Base-Backbone interact. energy: -0.016 local terms energy: -179.994392 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -560.478158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.478158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.478158 (E_RNA) where: Base-Base interactions energy: -403.369 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.436 local terms energy: -156.674032 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -42.177 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: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -518.005232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.005232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.005232 (E_RNA) where: Base-Base interactions energy: -362.973 where: short stacking energy: -148.986 Base-Backbone interact. energy: 0.128 local terms energy: -155.160578 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -35.141 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: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -521.718335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.718335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.718335 (E_RNA) where: Base-Base interactions energy: -377.829 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.207 local terms energy: -143.682428 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.897 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: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -480.070600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.070600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.070600 (E_RNA) where: Base-Base interactions energy: -328.746 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.158 local terms energy: -151.166301 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -391.701800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.701800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.701800 (E_RNA) where: Base-Base interactions energy: -252.924 where: short stacking energy: -106.037 Base-Backbone interact. energy: 0.544 local terms energy: -139.321590 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -22.634 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: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -379.032992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.032992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.032992 (E_RNA) where: Base-Base interactions energy: -253.016 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.587 local terms energy: -125.429735 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -344.288714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.288714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.288714 (E_RNA) where: Base-Base interactions energy: -226.193 where: short stacking energy: -97.741 Base-Backbone interact. energy: -0.354 local terms energy: -117.741702 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -583.505295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.505295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.505295 (E_RNA) where: Base-Base interactions energy: -408.327 where: short stacking energy: -182.167 Base-Backbone interact. energy: -0.069 local terms energy: -175.108423 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -47.337 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -584.665895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.665895 (E_RNA) where: Base-Base interactions energy: -404.955 where: short stacking energy: -178.480 Base-Backbone interact. energy: -0.107 local terms energy: -179.604506 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -51.805 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: 248 Temperature: 1.000000 Total energy: -582.339802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.339802 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -181.565 Base-Backbone interact. energy: 1.349 local terms energy: -164.734401 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -563.220251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.220251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220251 (E_RNA) where: Base-Base interactions energy: -401.023 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.302 local terms energy: -161.894666 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -525.051201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.051201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.051201 (E_RNA) where: Base-Base interactions energy: -368.076 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.235 local terms energy: -156.740059 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -525.648873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.648873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.648873 (E_RNA) where: Base-Base interactions energy: -381.114 where: short stacking energy: -152.961 Base-Backbone interact. energy: 1.223 local terms energy: -145.758359 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -481.547259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.547259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.547259 (E_RNA) where: Base-Base interactions energy: -347.660 where: short stacking energy: -152.140 Base-Backbone interact. energy: 0.877 local terms energy: -134.763702 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -370.845533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.845533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.845533 (E_RNA) where: Base-Base interactions energy: -245.020 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.519 local terms energy: -125.306487 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -20.030 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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -358.835062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.835062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.835062 (E_RNA) where: Base-Base interactions energy: -255.285 where: short stacking energy: -115.593 Base-Backbone interact. energy: 0.647 local terms energy: -104.197114 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -374.431258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.431258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.431258 (E_RNA) where: Base-Base interactions energy: -240.584 where: short stacking energy: -104.271 Base-Backbone interact. energy: -0.505 local terms energy: -133.342404 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.493 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -586.923237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.923237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.923237 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -176.676 Base-Backbone interact. energy: -0.223 local terms energy: -180.090485 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -584.645373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.645373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.645373 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -185.096 Base-Backbone interact. energy: -0.335 local terms energy: -164.309012 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -577.933239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.933239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933239 (E_RNA) where: Base-Base interactions energy: -388.606 where: short stacking energy: -177.938 Base-Backbone interact. energy: 0.458 local terms energy: -189.785200 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -52.419 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -560.590192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.590192 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.308 local terms energy: -164.626524 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -529.542489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.542489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.542489 (E_RNA) where: Base-Base interactions energy: -364.266 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.899 local terms energy: -164.377341 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -22.872 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: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -476.243248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.243248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.243248 (E_RNA) where: Base-Base interactions energy: -336.635 where: short stacking energy: -149.974 Base-Backbone interact. energy: -0.204 local terms energy: -139.404029 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -495.324952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.324952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.324952 (E_RNA) where: Base-Base interactions energy: -341.139 where: short stacking energy: -137.610 Base-Backbone interact. energy: -1.873 local terms energy: -152.313217 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -378.095829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.095829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.095829 (E_RNA) where: Base-Base interactions energy: -252.120 where: short stacking energy: -115.968 Base-Backbone interact. energy: 0.569 local terms energy: -126.544646 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -369.520082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.520082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.520082 (E_RNA) where: Base-Base interactions energy: -234.964 where: short stacking energy: -101.612 Base-Backbone interact. energy: 0.836 local terms energy: -135.391952 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -369.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.079231 (E_RNA) where: Base-Base interactions energy: -249.949 where: short stacking energy: -112.384 Base-Backbone interact. energy: 4.565 local terms energy: -123.695121 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -601.781685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.781685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.781685 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -179.961 Base-Backbone interact. energy: -0.109 local terms energy: -177.388923 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -582.263226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.263226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.263226 (E_RNA) where: Base-Base interactions energy: -402.995 where: short stacking energy: -181.503 Base-Backbone interact. energy: -0.112 local terms energy: -179.156353 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -27.154 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -574.694367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694367 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -185.166 Base-Backbone interact. energy: -0.312 local terms energy: -167.704021 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -27.375 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -570.908595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.908595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.908595 (E_RNA) where: Base-Base interactions energy: -399.563 where: short stacking energy: -177.425 Base-Backbone interact. energy: -1.180 local terms energy: -170.165797 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -27.188 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -495.984508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.984508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.984508 (E_RNA) where: Base-Base interactions energy: -359.220 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.084 local terms energy: -136.681057 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -492.430445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.430445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.430445 (E_RNA) where: Base-Base interactions energy: -335.551 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.424 local terms energy: -156.455755 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -495.567188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.567188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.567188 (E_RNA) where: Base-Base interactions energy: -342.271 where: short stacking energy: -146.878 Base-Backbone interact. energy: -1.780 local terms energy: -151.515676 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -372.081410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.081410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.081410 (E_RNA) where: Base-Base interactions energy: -245.885 where: short stacking energy: -110.020 Base-Backbone interact. energy: -1.465 local terms energy: -124.731886 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -14.908 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: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -369.064468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.064468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.064468 (E_RNA) where: Base-Base interactions energy: -257.619 where: short stacking energy: -106.772 Base-Backbone interact. energy: 0.278 local terms energy: -111.722855 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -362.361633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.361633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.361633 (E_RNA) where: Base-Base interactions energy: -250.004 where: short stacking energy: -121.995 Base-Backbone interact. energy: 0.323 local terms energy: -112.680274 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -24.882 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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -592.700386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.700386 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -179.655 Base-Backbone interact. energy: -1.487 local terms energy: -166.287239 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -576.436969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.436969 (E_RNA) where: Base-Base interactions energy: -396.395 where: short stacking energy: -182.484 Base-Backbone interact. energy: -1.108 local terms energy: -178.934478 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -55.238 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: 251 Temperature: 1.000000 Total energy: -576.581083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.581083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.581083 (E_RNA) where: Base-Base interactions energy: -400.948 where: short stacking energy: -173.784 Base-Backbone interact. energy: 0.990 local terms energy: -176.623069 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.504 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -554.288250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.288250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.288250 (E_RNA) where: Base-Base interactions energy: -402.212 where: short stacking energy: -181.746 Base-Backbone interact. energy: -0.149 local terms energy: -151.926972 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -505.622084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.622084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.622084 (E_RNA) where: Base-Base interactions energy: -347.611 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.671 local terms energy: -157.339743 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -41.121 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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -543.503122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.503122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.503122 (E_RNA) where: Base-Base interactions energy: -384.993 where: short stacking energy: -171.419 Base-Backbone interact. energy: 0.226 local terms energy: -158.736565 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -499.746962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.746962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.746962 (E_RNA) where: Base-Base interactions energy: -345.098 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.735 local terms energy: -153.913461 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -377.798576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.798576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.798576 (E_RNA) where: Base-Base interactions energy: -255.146 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.825 local terms energy: -121.827523 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -393.551144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.551144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.551144 (E_RNA) where: Base-Base interactions energy: -259.877 where: short stacking energy: -120.251 Base-Backbone interact. energy: -0.231 local terms energy: -133.442565 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -364.734216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.734216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.734216 (E_RNA) where: Base-Base interactions energy: -236.085 where: short stacking energy: -104.278 Base-Backbone interact. energy: -0.573 local terms energy: -128.076632 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -23.956 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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -604.435697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.435697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.435697 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.842 local terms energy: -181.682981 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -47.575 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: 252 Temperature: 0.950000 Total energy: -572.667831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.667831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.667831 (E_RNA) where: Base-Base interactions energy: -392.668 where: short stacking energy: -179.944 Base-Backbone interact. energy: -1.379 local terms energy: -178.620291 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -563.379561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.379561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379561 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -171.827 Base-Backbone interact. energy: 0.225 local terms energy: -161.730991 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -579.209703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.209703 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -181.756 Base-Backbone interact. energy: -0.902 local terms energy: -168.391653 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -47.025 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: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -511.995060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.995060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.995060 (E_RNA) where: Base-Base interactions energy: -350.390 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.779 local terms energy: -160.825713 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -504.221437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.221437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.221437 (E_RNA) where: Base-Base interactions energy: -358.621 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.889 local terms energy: -144.711479 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -33.194 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: 252 Temperature: 1.200000 Total energy: -494.445003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.445003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.445003 (E_RNA) where: Base-Base interactions energy: -343.851 where: short stacking energy: -145.514 Base-Backbone interact. energy: -0.791 local terms energy: -149.803011 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -380.173728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.173728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.173728 (E_RNA) where: Base-Base interactions energy: -252.830 where: short stacking energy: -100.788 Base-Backbone interact. energy: -0.658 local terms energy: -126.684992 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -397.009108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.009108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.009108 (E_RNA) where: Base-Base interactions energy: -263.923 where: short stacking energy: -120.161 Base-Backbone interact. energy: -1.327 local terms energy: -131.759526 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -352.543538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.543538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.543538 (E_RNA) where: Base-Base interactions energy: -229.930 where: short stacking energy: -104.020 Base-Backbone interact. energy: -1.573 local terms energy: -121.040829 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -593.207079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.207079 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.368 local terms energy: -179.276630 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -585.004859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.004859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.004859 (E_RNA) where: Base-Base interactions energy: -412.470 where: short stacking energy: -180.021 Base-Backbone interact. energy: -0.685 local terms energy: -171.849594 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -575.635690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.635690 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -179.925 Base-Backbone interact. energy: -0.937 local terms energy: -175.496462 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -558.387919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.387919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.387919 (E_RNA) where: Base-Base interactions energy: -399.361 where: short stacking energy: -174.941 Base-Backbone interact. energy: -0.031 local terms energy: -158.995412 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -44.300 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: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -532.188878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.188878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.188878 (E_RNA) where: Base-Base interactions energy: -382.380 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.084 local terms energy: -149.725481 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -19.860 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -513.140104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.140104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.140104 (E_RNA) where: Base-Base interactions energy: -354.902 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.443 local terms energy: -157.795607 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -468.157468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.157468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.157468 (E_RNA) where: Base-Base interactions energy: -329.747 where: short stacking energy: -145.785 Base-Backbone interact. energy: 0.696 local terms energy: -139.106029 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -421.716820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.716820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.716820 (E_RNA) where: Base-Base interactions energy: -282.476 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.370 local terms energy: -138.871717 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -350.048433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.048433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.048433 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -115.948 Base-Backbone interact. energy: 0.896 local terms energy: -117.644021 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -24.269 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: 253 Temperature: 1.350000 Total energy: -340.669715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.669715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.669715 (E_RNA) where: Base-Base interactions energy: -232.402 where: short stacking energy: -105.102 Base-Backbone interact. energy: 2.688 local terms energy: -110.955814 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -594.079129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.079129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.079129 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -186.412 Base-Backbone interact. energy: -0.083 local terms energy: -168.257234 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -45.211 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: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -573.324734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.324734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.324734 (E_RNA) where: Base-Base interactions energy: -404.782 where: short stacking energy: -175.101 Base-Backbone interact. energy: 0.296 local terms energy: -168.838525 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -18.816 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -581.537647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.537647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.537647 (E_RNA) where: Base-Base interactions energy: -406.849 where: short stacking energy: -181.460 Base-Backbone interact. energy: -0.123 local terms energy: -174.565186 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -55.331 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -547.440043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.440043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.440043 (E_RNA) where: Base-Base interactions energy: -383.793 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.952 local terms energy: -162.694531 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -540.284897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.284897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.284897 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.270 local terms energy: -158.160027 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -508.210811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.210811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.210811 (E_RNA) where: Base-Base interactions energy: -354.326 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.106 local terms energy: -153.778563 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -487.993934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.993934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.993934 (E_RNA) where: Base-Base interactions energy: -340.977 where: short stacking energy: -153.786 Base-Backbone interact. energy: 0.157 local terms energy: -147.173587 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -38.040 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -415.271502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.271502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.271502 (E_RNA) where: Base-Base interactions energy: -283.187 where: short stacking energy: -120.302 Base-Backbone interact. energy: -1.065 local terms energy: -131.018676 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -371.177155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.177155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.177155 (E_RNA) where: Base-Base interactions energy: -235.551 where: short stacking energy: -96.354 Base-Backbone interact. energy: -0.703 local terms energy: -134.923275 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -370.380504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.380504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.380504 (E_RNA) where: Base-Base interactions energy: -252.644 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.419 local terms energy: -117.317275 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -584.160217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160217 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -183.998 Base-Backbone interact. energy: -0.058 local terms energy: -171.849286 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -593.513411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.513411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.513411 (E_RNA) where: Base-Base interactions energy: -407.771 where: short stacking energy: -186.014 Base-Backbone interact. energy: -0.519 local terms energy: -185.223512 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -57.422 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: 255 Temperature: 1.000000 Total energy: -578.106666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.106666 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -171.876 Base-Backbone interact. energy: -2.438 local terms energy: -170.087658 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -46.096 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -562.817092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.817092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.817092 (E_RNA) where: Base-Base interactions energy: -394.348 where: short stacking energy: -171.277 Base-Backbone interact. energy: 0.160 local terms energy: -168.628837 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -524.320909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.320909 (E_RNA) where: Base-Base interactions energy: -374.303 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.603 local terms energy: -149.414866 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -18.127 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -512.764805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.764805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.764805 (E_RNA) where: Base-Base interactions energy: -352.075 where: short stacking energy: -145.915 Base-Backbone interact. energy: -1.858 local terms energy: -158.831314 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -467.936752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.936752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.936752 (E_RNA) where: Base-Base interactions energy: -332.205 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.624 local terms energy: -135.107259 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -401.582580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.582580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.582580 (E_RNA) where: Base-Base interactions energy: -284.324 where: short stacking energy: -130.379 Base-Backbone interact. energy: 3.330 local terms energy: -120.587911 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -389.928361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.928361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.928361 (E_RNA) where: Base-Base interactions energy: -264.561 where: short stacking energy: -108.247 Base-Backbone interact. energy: -0.368 local terms energy: -124.999130 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -344.829157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.829157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.829157 (E_RNA) where: Base-Base interactions energy: -226.008 where: short stacking energy: -100.413 Base-Backbone interact. energy: -1.008 local terms energy: -117.813592 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -591.131302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.131302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.131302 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.531 local terms energy: -185.880366 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -582.662566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662566 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.722 local terms energy: -170.178999 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -582.453444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453444 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -178.289 Base-Backbone interact. energy: -0.059 local terms energy: -170.196842 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -570.510656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510656 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -178.853 Base-Backbone interact. energy: 1.117 local terms energy: -173.263093 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -498.337208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.337208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.337208 (E_RNA) where: Base-Base interactions energy: -344.291 where: short stacking energy: -152.271 Base-Backbone interact. energy: 0.981 local terms energy: -155.026768 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -508.263938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.263938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.263938 (E_RNA) where: Base-Base interactions energy: -361.889 where: short stacking energy: -161.733 Base-Backbone interact. energy: -1.392 local terms energy: -144.982700 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -39.237 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -452.135140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.135140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.135140 (E_RNA) where: Base-Base interactions energy: -315.075 where: short stacking energy: -129.143 Base-Backbone interact. energy: -1.706 local terms energy: -135.353751 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -399.830545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.830545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.830545 (E_RNA) where: Base-Base interactions energy: -276.316 where: short stacking energy: -105.791 Base-Backbone interact. energy: -0.889 local terms energy: -122.625619 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -351.238002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.238002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.238002 (E_RNA) where: Base-Base interactions energy: -232.823 where: short stacking energy: -102.936 Base-Backbone interact. energy: -0.129 local terms energy: -118.285926 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -385.043708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.043708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.043708 (E_RNA) where: Base-Base interactions energy: -256.616 where: short stacking energy: -118.881 Base-Backbone interact. energy: -0.241 local terms energy: -128.186898 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -587.423503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.423503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423503 (E_RNA) where: Base-Base interactions energy: -406.621 where: short stacking energy: -183.566 Base-Backbone interact. energy: -0.070 local terms energy: -180.733031 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -579.200171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.200171 (E_RNA) where: Base-Base interactions energy: -401.809 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.238 local terms energy: -177.153458 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -587.191986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.191986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.191986 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -175.434 Base-Backbone interact. energy: -0.166 local terms energy: -178.440217 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -570.643180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.643180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.643180 (E_RNA) where: Base-Base interactions energy: -389.522 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.387 local terms energy: -180.734946 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -28.145 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: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -510.168080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.168080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.168080 (E_RNA) where: Base-Base interactions energy: -360.906 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.227 local terms energy: -149.034939 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.436 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -520.335215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.335215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.335215 (E_RNA) where: Base-Base interactions energy: -361.900 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.372 local terms energy: -158.063497 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -460.546841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.546841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.546841 (E_RNA) where: Base-Base interactions energy: -325.195 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.274 local terms energy: -135.078119 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -16.292 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: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -384.974131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.974131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.974131 (E_RNA) where: Base-Base interactions energy: -259.130 where: short stacking energy: -122.272 Base-Backbone interact. energy: -0.279 local terms energy: -125.565516 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -32.197 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -360.305527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.305527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.305527 (E_RNA) where: Base-Base interactions energy: -241.443 where: short stacking energy: -99.917 Base-Backbone interact. energy: -1.055 local terms energy: -117.807384 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -386.893087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.893087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.893087 (E_RNA) where: Base-Base interactions energy: -267.313 where: short stacking energy: -123.286 Base-Backbone interact. energy: -0.189 local terms energy: -119.391236 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -598.830088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.830088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.830088 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -180.645 Base-Backbone interact. energy: -0.426 local terms energy: -183.290647 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -583.783295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.783295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.783295 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -180.067 Base-Backbone interact. energy: -0.881 local terms energy: -175.412310 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -52.685 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -568.875527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875527 (E_RNA) where: Base-Base interactions energy: -408.622 where: short stacking energy: -179.371 Base-Backbone interact. energy: -1.105 local terms energy: -159.148956 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -42.537 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -571.611617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.611617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.611617 (E_RNA) where: Base-Base interactions energy: -408.356 where: short stacking energy: -176.590 Base-Backbone interact. energy: -1.297 local terms energy: -161.958425 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -526.779056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.779056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.779056 (E_RNA) where: Base-Base interactions energy: -367.621 where: short stacking energy: -166.446 Base-Backbone interact. energy: -1.436 local terms energy: -157.722650 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -487.529784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.529784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.529784 (E_RNA) where: Base-Base interactions energy: -345.746 where: short stacking energy: -152.453 Base-Backbone interact. energy: 0.345 local terms energy: -142.128477 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -480.652013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.652013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.652013 (E_RNA) where: Base-Base interactions energy: -335.063 where: short stacking energy: -158.473 Base-Backbone interact. energy: 0.918 local terms energy: -146.507520 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -35.777 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: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -386.066982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.066982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.066982 (E_RNA) where: Base-Base interactions energy: -252.944 where: short stacking energy: -122.178 Base-Backbone interact. energy: -0.849 local terms energy: -132.273468 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -385.641067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.641067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.641067 (E_RNA) where: Base-Base interactions energy: -252.792 where: short stacking energy: -102.446 Base-Backbone interact. energy: -0.683 local terms energy: -132.166018 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -338.056735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.056735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.056735 (E_RNA) where: Base-Base interactions energy: -241.787 where: short stacking energy: -101.892 Base-Backbone interact. energy: -1.199 local terms energy: -95.071055 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -8.257 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: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -594.069652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.069652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.069652 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -184.387 Base-Backbone interact. energy: -0.570 local terms energy: -181.251671 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -582.607299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.607299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607299 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.524 local terms energy: -176.278136 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -591.274442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.274442 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -175.331 Base-Backbone interact. energy: -0.088 local terms energy: -169.333971 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -572.826222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826222 (E_RNA) where: Base-Base interactions energy: -398.175 where: short stacking energy: -175.143 Base-Backbone interact. energy: -1.774 local terms energy: -172.876887 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -52.239 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: 259 Temperature: 1.100000 Total energy: -540.067354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.067354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.067354 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.050 local terms energy: -162.822390 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -496.984003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.984003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.984003 (E_RNA) where: Base-Base interactions energy: -335.024 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.239 local terms energy: -161.720108 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -467.286722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.286722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.286722 (E_RNA) where: Base-Base interactions energy: -326.437 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.128 local terms energy: -140.721778 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -37.297 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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -408.831614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.831614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.831614 (E_RNA) where: Base-Base interactions energy: -272.362 where: short stacking energy: -125.339 Base-Backbone interact. energy: -0.075 local terms energy: -136.394211 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -30.048 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: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -367.486270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.486270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.486270 (E_RNA) where: Base-Base interactions energy: -256.050 where: short stacking energy: -118.425 Base-Backbone interact. energy: 0.171 local terms energy: -111.607469 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -312.864785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.864785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.864785 (E_RNA) where: Base-Base interactions energy: -210.309 where: short stacking energy: -97.953 Base-Backbone interact. energy: 0.607 local terms energy: -103.162404 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -590.413549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413549 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -178.949 Base-Backbone interact. energy: -0.257 local terms energy: -178.452570 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -586.144910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.144910 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -180.553 Base-Backbone interact. energy: -0.396 local terms energy: -185.090431 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -579.765229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.765229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.765229 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -166.331 Base-Backbone interact. energy: 0.279 local terms energy: -177.873902 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -23.774 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: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -555.627785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627785 (E_RNA) where: Base-Base interactions energy: -386.105 where: short stacking energy: -168.759 Base-Backbone interact. energy: 0.639 local terms energy: -170.162152 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -497.163309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.163309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.163309 (E_RNA) where: Base-Base interactions energy: -342.979 where: short stacking energy: -149.682 Base-Backbone interact. energy: -1.740 local terms energy: -152.445076 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -34.439 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: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -522.467345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.467345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.467345 (E_RNA) where: Base-Base interactions energy: -367.513 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.311 local terms energy: -154.643214 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -473.729510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.729510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.729510 (E_RNA) where: Base-Base interactions energy: -321.226 where: short stacking energy: -136.045 Base-Backbone interact. energy: 0.156 local terms energy: -152.660082 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -417.761774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.761774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.761774 (E_RNA) where: Base-Base interactions energy: -284.205 where: short stacking energy: -116.489 Base-Backbone interact. energy: 0.901 local terms energy: -134.457417 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -22.853 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -341.895360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.895360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.895360 (E_RNA) where: Base-Base interactions energy: -221.913 where: short stacking energy: -107.543 Base-Backbone interact. energy: -1.160 local terms energy: -118.823012 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -354.863039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.863039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.863039 (E_RNA) where: Base-Base interactions energy: -242.392 where: short stacking energy: -94.856 Base-Backbone interact. energy: -0.746 local terms energy: -111.725089 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -20.276 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -590.893093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.893093 (E_RNA) where: Base-Base interactions energy: -420.487 where: short stacking energy: -182.088 Base-Backbone interact. energy: -0.378 local terms energy: -170.028084 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -573.625613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625613 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.574 local terms energy: -182.586257 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -576.491976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.491976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491976 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -180.790 Base-Backbone interact. energy: -0.177 local terms energy: -160.984178 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -573.290714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.290714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.290714 (E_RNA) where: Base-Base interactions energy: -396.964 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.015 local terms energy: -176.311622 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -53.355 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: 261 Temperature: 1.100000 Total energy: -490.443409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.443409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.443409 (E_RNA) where: Base-Base interactions energy: -341.749 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.260 local terms energy: -148.434689 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -522.214050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.214050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214050 (E_RNA) where: Base-Base interactions energy: -368.827 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.498 local terms energy: -152.888953 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -474.857168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.857168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.857168 (E_RNA) where: Base-Base interactions energy: -320.483 where: short stacking energy: -139.489 Base-Backbone interact. energy: -0.149 local terms energy: -154.224595 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.515 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -414.473402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.473402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.473402 (E_RNA) where: Base-Base interactions energy: -273.951 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.468 local terms energy: -140.054079 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -332.385989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.385989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.385989 (E_RNA) where: Base-Base interactions energy: -227.774 where: short stacking energy: -98.443 Base-Backbone interact. energy: -0.349 local terms energy: -104.263500 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -12.822 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: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -337.288107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.288107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.288107 (E_RNA) where: Base-Base interactions energy: -232.937 where: short stacking energy: -114.186 Base-Backbone interact. energy: -0.770 local terms energy: -103.581184 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -9.878 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -592.500348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500348 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -182.117 Base-Backbone interact. energy: -0.031 local terms energy: -178.025590 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -582.249100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.249100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.249100 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -178.238 Base-Backbone interact. energy: -0.744 local terms energy: -173.727191 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -48.167 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: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -579.324722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.324722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.324722 (E_RNA) where: Base-Base interactions energy: -404.671 where: short stacking energy: -173.775 Base-Backbone interact. energy: -0.470 local terms energy: -174.183980 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -556.996326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.996326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.996326 (E_RNA) where: Base-Base interactions energy: -395.976 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.139 local terms energy: -160.880960 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -22.881 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: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -516.853915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.853915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.853915 (E_RNA) where: Base-Base interactions energy: -373.584 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.301 local terms energy: -142.969058 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -494.011349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.011349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.011349 (E_RNA) where: Base-Base interactions energy: -342.441 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.194 local terms energy: -151.375752 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -43.571 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -430.421480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.421480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.421480 (E_RNA) where: Base-Base interactions energy: -292.472 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.516 local terms energy: -137.432909 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -464.149446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.149446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.149446 (E_RNA) where: Base-Base interactions energy: -315.912 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.488 local terms energy: -147.750132 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -370.664845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.664845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.664845 (E_RNA) where: Base-Base interactions energy: -253.536 where: short stacking energy: -120.329 Base-Backbone interact. energy: 0.663 local terms energy: -117.791894 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -19.712 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: 262 Temperature: 1.350000 Total energy: -346.474326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.474326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.474326 (E_RNA) where: Base-Base interactions energy: -229.188 where: short stacking energy: -104.042 Base-Backbone interact. energy: 0.643 local terms energy: -117.929235 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -594.216692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216692 (E_RNA) where: Base-Base interactions energy: -408.711 where: short stacking energy: -182.814 Base-Backbone interact. energy: -0.174 local terms energy: -185.332486 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -601.283539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.283539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283539 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -178.352 Base-Backbone interact. energy: 0.511 local terms energy: -180.843262 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -53.822 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -576.064600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.064600 (E_RNA) where: Base-Base interactions energy: -394.579 where: short stacking energy: -178.557 Base-Backbone interact. energy: -0.029 local terms energy: -181.456168 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -569.091499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.091499 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -171.179 Base-Backbone interact. energy: 0.283 local terms energy: -168.633764 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -511.744862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.744862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744862 (E_RNA) where: Base-Base interactions energy: -357.421 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.231 local terms energy: -154.092168 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -503.994550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.994550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.994550 (E_RNA) where: Base-Base interactions energy: -343.687 where: short stacking energy: -133.085 Base-Backbone interact. energy: -1.113 local terms energy: -159.195240 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -39.053 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: 263 Temperature: 1.200000 Total energy: -425.445363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.445363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.445363 (E_RNA) where: Base-Base interactions energy: -296.415 where: short stacking energy: -123.936 Base-Backbone interact. energy: -1.556 local terms energy: -127.474072 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -439.506598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.506598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.506598 (E_RNA) where: Base-Base interactions energy: -297.887 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.015 local terms energy: -141.604946 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.110 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: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -355.934613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.934613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.934613 (E_RNA) where: Base-Base interactions energy: -246.294 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.479 local terms energy: -109.161465 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -346.352799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.352799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.352799 (E_RNA) where: Base-Base interactions energy: -224.215 where: short stacking energy: -98.418 Base-Backbone interact. energy: -0.252 local terms energy: -121.885672 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -606.440021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440021 (E_RNA) where: Base-Base interactions energy: -411.361 where: short stacking energy: -187.049 Base-Backbone interact. energy: -0.016 local terms energy: -195.062991 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -581.379889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.379889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.379889 (E_RNA) where: Base-Base interactions energy: -401.035 where: short stacking energy: -178.728 Base-Backbone interact. energy: -0.001 local terms energy: -180.343655 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -566.757758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.757758 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.389 local terms energy: -172.522513 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -44.653 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: 264 Temperature: 1.050000 Total energy: -569.685837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.685837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.685837 (E_RNA) where: Base-Base interactions energy: -401.700 where: short stacking energy: -173.169 Base-Backbone interact. energy: -1.531 local terms energy: -166.455025 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -531.346243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.346243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.346243 (E_RNA) where: Base-Base interactions energy: -368.795 where: short stacking energy: -152.243 Base-Backbone interact. energy: 0.875 local terms energy: -163.425523 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -491.458133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.458133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.458133 (E_RNA) where: Base-Base interactions energy: -332.733 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.052 local terms energy: -158.673889 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -432.382270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.382270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.382270 (E_RNA) where: Base-Base interactions energy: -290.591 where: short stacking energy: -136.445 Base-Backbone interact. energy: -1.046 local terms energy: -140.745305 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -410.337235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.337235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.337235 (E_RNA) where: Base-Base interactions energy: -267.999 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.497 local terms energy: -141.840541 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -20.551 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: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -368.740526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.740526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.740526 (E_RNA) where: Base-Base interactions energy: -245.498 where: short stacking energy: -112.787 Base-Backbone interact. energy: 0.577 local terms energy: -123.819999 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -351.039719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.039719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.039719 (E_RNA) where: Base-Base interactions energy: -238.396 where: short stacking energy: -97.846 Base-Backbone interact. energy: 1.564 local terms energy: -114.207284 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -593.693774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.693774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693774 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -183.528 Base-Backbone interact. energy: -1.354 local terms energy: -181.572058 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -577.078058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.078058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.078058 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -176.388 Base-Backbone interact. energy: -0.735 local terms energy: -178.863440 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -47.725 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: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -572.939104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.939104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939104 (E_RNA) where: Base-Base interactions energy: -397.389 where: short stacking energy: -174.599 Base-Backbone interact. energy: -0.321 local terms energy: -175.229279 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -579.563932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.563932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.563932 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -189.023 Base-Backbone interact. energy: -1.768 local terms energy: -177.612077 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -526.308417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.308417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.308417 (E_RNA) where: Base-Base interactions energy: -372.484 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.538 local terms energy: -153.286333 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -23.326 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: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -470.376088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.376088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.376088 (E_RNA) where: Base-Base interactions energy: -328.367 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.074 local terms energy: -141.935482 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.102 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: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -476.750608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.750608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.750608 (E_RNA) where: Base-Base interactions energy: -326.937 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.869 local terms energy: -148.945180 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -378.127228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.127228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.127228 (E_RNA) where: Base-Base interactions energy: -251.270 where: short stacking energy: -104.193 Base-Backbone interact. energy: 3.229 local terms energy: -130.085877 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -408.622984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.622984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.622984 (E_RNA) where: Base-Base interactions energy: -278.730 where: short stacking energy: -126.805 Base-Backbone interact. energy: -1.247 local terms energy: -128.645818 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -350.886960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.886960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.886960 (E_RNA) where: Base-Base interactions energy: -224.902 where: short stacking energy: -93.509 Base-Backbone interact. energy: 0.136 local terms energy: -126.120916 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -14.233 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: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -597.523984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.523984 (E_RNA) where: Base-Base interactions energy: -414.873 where: short stacking energy: -174.300 Base-Backbone interact. energy: -1.645 local terms energy: -181.006058 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -586.083459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.083459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.083459 (E_RNA) where: Base-Base interactions energy: -414.275 where: short stacking energy: -182.344 Base-Backbone interact. energy: -0.092 local terms energy: -171.716530 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -27.799 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: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -594.540281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.540281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540281 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -188.262 Base-Backbone interact. energy: -0.660 local terms energy: -183.942342 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -571.279498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.279498 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.015 local terms energy: -174.978345 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -492.806160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.806160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.806160 (E_RNA) where: Base-Base interactions energy: -341.881 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.344 local terms energy: -150.581786 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -519.217504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.217504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.217504 (E_RNA) where: Base-Base interactions energy: -355.582 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.342 local terms energy: -163.294065 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -497.971913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.971913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.971913 (E_RNA) where: Base-Base interactions energy: -333.988 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.314 local terms energy: -163.669892 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -38.406 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: 266 Temperature: 1.250000 Total energy: -375.980996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.980996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.980996 (E_RNA) where: Base-Base interactions energy: -247.020 where: short stacking energy: -104.145 Base-Backbone interact. energy: -1.357 local terms energy: -127.603433 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -21.394 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: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -382.952751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.952751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.952751 (E_RNA) where: Base-Base interactions energy: -245.334 where: short stacking energy: -101.738 Base-Backbone interact. energy: 0.103 local terms energy: -137.721519 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -391.809987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.809987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.809987 (E_RNA) where: Base-Base interactions energy: -263.831 where: short stacking energy: -117.555 Base-Backbone interact. energy: -0.830 local terms energy: -127.148465 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -600.257969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.257969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.257969 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -172.007 Base-Backbone interact. energy: -1.364 local terms energy: -187.128515 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -599.035867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.035867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.035867 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -182.580 Base-Backbone interact. energy: -0.619 local terms energy: -184.002093 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -46.730 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: 267 Temperature: 1.000000 Total energy: -581.151385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.151385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151385 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -176.468 Base-Backbone interact. energy: -0.024 local terms energy: -177.000680 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -497.211730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.211730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.211730 (E_RNA) where: Base-Base interactions energy: -339.159 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.105 local terms energy: -157.947748 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -545.102888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.102888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.102888 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.174 local terms energy: -157.541196 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -496.930366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.930366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.930366 (E_RNA) where: Base-Base interactions energy: -355.623 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.941 local terms energy: -140.366368 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -506.740956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.740956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.740956 (E_RNA) where: Base-Base interactions energy: -364.782 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.704 local terms energy: -141.254827 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -40.241 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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -375.110130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.110130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.110130 (E_RNA) where: Base-Base interactions energy: -236.837 where: short stacking energy: -98.108 Base-Backbone interact. energy: -1.180 local terms energy: -137.092247 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -21.605 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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -355.955737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.955737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.955737 (E_RNA) where: Base-Base interactions energy: -226.063 where: short stacking energy: -99.224 Base-Backbone interact. energy: -1.639 local terms energy: -128.254210 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.219 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: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -375.818065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.818065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.818065 (E_RNA) where: Base-Base interactions energy: -266.234 where: short stacking energy: -122.626 Base-Backbone interact. energy: -0.225 local terms energy: -109.359868 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -599.785234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.785234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.785234 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -181.568 Base-Backbone interact. energy: -0.550 local terms energy: -160.752253 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -599.874339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.874339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.874339 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -186.696 Base-Backbone interact. energy: -0.035 local terms energy: -179.882584 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -566.471019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.471019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.471019 (E_RNA) where: Base-Base interactions energy: -396.385 where: short stacking energy: -178.499 Base-Backbone interact. energy: -0.076 local terms energy: -170.009216 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -525.076228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.076228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.076228 (E_RNA) where: Base-Base interactions energy: -354.428 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.102 local terms energy: -170.546332 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -559.018167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.018167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.018167 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.815 local terms energy: -163.518072 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -499.625912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.625912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.625912 (E_RNA) where: Base-Base interactions energy: -357.844 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.062 local terms energy: -141.719031 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -501.792236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.792236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.792236 (E_RNA) where: Base-Base interactions energy: -363.194 where: short stacking energy: -146.268 Base-Backbone interact. energy: -1.053 local terms energy: -137.545495 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -363.669323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.669323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.669323 (E_RNA) where: Base-Base interactions energy: -242.745 where: short stacking energy: -113.562 Base-Backbone interact. energy: 0.900 local terms energy: -121.824189 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -18.224 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: 268 Temperature: 1.300000 Total energy: -384.431184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.431184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.431184 (E_RNA) where: Base-Base interactions energy: -266.304 where: short stacking energy: -126.316 Base-Backbone interact. energy: 0.309 local terms energy: -118.435591 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -349.937226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.937226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.937226 (E_RNA) where: Base-Base interactions energy: -243.537 where: short stacking energy: -107.985 Base-Backbone interact. energy: -0.201 local terms energy: -106.200170 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -18.659 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: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -593.769662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.769662 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -180.895 Base-Backbone interact. energy: -0.254 local terms energy: -166.917290 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.050 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: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -579.248323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.248323 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.356 local terms energy: -166.798430 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -595.106286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.106286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106286 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -184.046 Base-Backbone interact. energy: 0.193 local terms energy: -173.820575 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -23.122 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: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -554.688774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.688774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.688774 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -181.166 Base-Backbone interact. energy: 0.420 local terms energy: -155.831862 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -516.110518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.110518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.110518 (E_RNA) where: Base-Base interactions energy: -350.296 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.132 local terms energy: -165.682040 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -511.523818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.523818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.523818 (E_RNA) where: Base-Base interactions energy: -359.065 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.478 local terms energy: -151.981470 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -41.707 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: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -501.201130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.201130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.201130 (E_RNA) where: Base-Base interactions energy: -348.877 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.661 local terms energy: -151.662987 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -42.398 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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -438.067453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.067453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.067453 (E_RNA) where: Base-Base interactions energy: -307.793 where: short stacking energy: -129.666 Base-Backbone interact. energy: -0.258 local terms energy: -130.015820 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -371.803746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.803746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.803746 (E_RNA) where: Base-Base interactions energy: -239.980 where: short stacking energy: -106.813 Base-Backbone interact. energy: -0.194 local terms energy: -131.629515 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -355.876003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.876003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.876003 (E_RNA) where: Base-Base interactions energy: -238.715 where: short stacking energy: -106.001 Base-Backbone interact. energy: -0.573 local terms energy: -116.587515 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -600.093347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.093347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.093347 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.771 local terms energy: -179.893391 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -579.854259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854259 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -181.142 Base-Backbone interact. energy: -0.433 local terms energy: -171.994651 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -49.132 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: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -569.819560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.819560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.819560 (E_RNA) where: Base-Base interactions energy: -394.002 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.033 local terms energy: -175.785216 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -580.768677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.768677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.768677 (E_RNA) where: Base-Base interactions energy: -399.271 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.641 local terms energy: -180.856648 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -515.793587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.793587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.793587 (E_RNA) where: Base-Base interactions energy: -364.693 where: short stacking energy: -151.968 Base-Backbone interact. energy: 0.534 local terms energy: -151.633951 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -489.274568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.274568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.274568 (E_RNA) where: Base-Base interactions energy: -341.667 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.049 local terms energy: -147.558237 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -469.934762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.934762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.934762 (E_RNA) where: Base-Base interactions energy: -325.799 where: short stacking energy: -136.792 Base-Backbone interact. energy: 0.501 local terms energy: -144.636025 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -478.516327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.516327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.516327 (E_RNA) where: Base-Base interactions energy: -326.736 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.208 local terms energy: -151.572018 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -361.159764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.159764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.159764 (E_RNA) where: Base-Base interactions energy: -250.167 where: short stacking energy: -119.180 Base-Backbone interact. energy: -2.283 local terms energy: -108.710120 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -362.273703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.273703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.273703 (E_RNA) where: Base-Base interactions energy: -247.991 where: short stacking energy: -115.296 Base-Backbone interact. energy: -0.120 local terms energy: -114.163192 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -607.433940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.433940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.433940 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -186.963 Base-Backbone interact. energy: -0.222 local terms energy: -182.736290 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -575.839209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.839209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.839209 (E_RNA) where: Base-Base interactions energy: -402.057 where: short stacking energy: -164.672 Base-Backbone interact. energy: 0.743 local terms energy: -174.524510 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -44.538 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: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -567.706875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.706875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.706875 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -184.430 Base-Backbone interact. energy: -0.030 local terms energy: -167.423168 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -531.868067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.868067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868067 (E_RNA) where: Base-Base interactions energy: -375.046 where: short stacking energy: -163.748 Base-Backbone interact. energy: -1.134 local terms energy: -155.687170 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -573.473205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.473205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.473205 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -184.443 Base-Backbone interact. energy: -1.432 local terms energy: -160.304010 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -446.648365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.648365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.648365 (E_RNA) where: Base-Base interactions energy: -306.969 where: short stacking energy: -131.131 Base-Backbone interact. energy: -0.147 local terms energy: -139.532121 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -33.307 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -477.023637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.023637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.023637 (E_RNA) where: Base-Base interactions energy: -341.236 where: short stacking energy: -142.569 Base-Backbone interact. energy: -0.546 local terms energy: -135.242067 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -436.950524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.950524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.950524 (E_RNA) where: Base-Base interactions energy: -291.843 where: short stacking energy: -114.175 Base-Backbone interact. energy: 0.194 local terms energy: -145.301687 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -364.897092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.897092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.897092 (E_RNA) where: Base-Base interactions energy: -242.798 where: short stacking energy: -116.736 Base-Backbone interact. energy: -1.370 local terms energy: -120.728630 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -25.205 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: 271 Temperature: 1.350000 Total energy: -366.268597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.268597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.268597 (E_RNA) where: Base-Base interactions energy: -253.165 where: short stacking energy: -126.498 Base-Backbone interact. energy: -1.252 local terms energy: -111.851224 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -598.484110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.484110 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.147 local terms energy: -191.628128 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -597.773557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.773557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.773557 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -187.170 Base-Backbone interact. energy: -0.129 local terms energy: -179.172432 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -573.751368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751368 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -188.100 Base-Backbone interact. energy: -0.696 local terms energy: -167.295300 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -536.541668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.541668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.541668 (E_RNA) where: Base-Base interactions energy: -376.053 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.600 local terms energy: -159.888482 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -43.480 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -566.321017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.321017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.321017 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.013 local terms energy: -165.020380 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -19.918 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: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -468.093231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.093231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.093231 (E_RNA) where: Base-Base interactions energy: -305.148 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.342 local terms energy: -162.603267 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -37.837 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: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -503.909920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.909920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.909920 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.525 local terms energy: -151.934805 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -459.580526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.580526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.580526 (E_RNA) where: Base-Base interactions energy: -320.284 where: short stacking energy: -139.122 Base-Backbone interact. energy: -1.977 local terms energy: -137.319537 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -366.912603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.912603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.912603 (E_RNA) where: Base-Base interactions energy: -257.033 where: short stacking energy: -109.908 Base-Backbone interact. energy: -1.758 local terms energy: -108.121618 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -25.009 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: 272 Temperature: 1.350000 Total energy: -357.540085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.540085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.540085 (E_RNA) where: Base-Base interactions energy: -230.085 where: short stacking energy: -107.626 Base-Backbone interact. energy: -0.980 local terms energy: -126.475869 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -23.791 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: 273 Temperature: 0.900000 Total energy: -598.049769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.049769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049769 (E_RNA) where: Base-Base interactions energy: -417.957 where: short stacking energy: -174.008 Base-Backbone interact. energy: -0.663 local terms energy: -179.429344 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.764 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -580.332341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.332341 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -184.246 Base-Backbone interact. energy: -1.057 local terms energy: -172.743081 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -51.399 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -572.537960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537960 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.363 local terms energy: -167.555966 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -572.117890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.117890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117890 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -180.497 Base-Backbone interact. energy: -0.496 local terms energy: -161.939974 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -540.313988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.313988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.313988 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -175.217 Base-Backbone interact. energy: -0.667 local terms energy: -163.947405 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -470.539936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.539936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.539936 (E_RNA) where: Base-Base interactions energy: -323.657 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.671 local terms energy: -146.211723 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -501.274122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.274122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.274122 (E_RNA) where: Base-Base interactions energy: -352.234 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.668 local terms energy: -148.371912 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -453.337274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.337274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.337274 (E_RNA) where: Base-Base interactions energy: -314.798 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.226 local terms energy: -138.313590 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -380.913407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.913407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.913407 (E_RNA) where: Base-Base interactions energy: -256.224 where: short stacking energy: -123.608 Base-Backbone interact. energy: 0.436 local terms energy: -125.125442 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -27.572 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: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -364.053733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.053733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.053733 (E_RNA) where: Base-Base interactions energy: -236.825 where: short stacking energy: -106.840 Base-Backbone interact. energy: -1.150 local terms energy: -126.078770 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -587.898681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.898681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.898681 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -174.723 Base-Backbone interact. energy: -1.021 local terms energy: -178.676363 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -581.467104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.467104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.467104 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -175.804 Base-Backbone interact. energy: -1.239 local terms energy: -168.720981 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -16.895 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: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -572.450275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450275 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -185.494 Base-Backbone interact. energy: -0.081 local terms energy: -168.441088 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -574.821802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.821802 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.874 local terms energy: -174.459905 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -537.748672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.748672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748672 (E_RNA) where: Base-Base interactions energy: -373.643 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.078 local terms energy: -164.028223 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -449.014365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.014365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.014365 (E_RNA) where: Base-Base interactions energy: -306.082 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.506 local terms energy: -142.426671 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -32.134 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: 274 Temperature: 1.200000 Total energy: -479.101601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.101601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.101601 (E_RNA) where: Base-Base interactions energy: -338.507 where: short stacking energy: -143.054 Base-Backbone interact. energy: 2.360 local terms energy: -142.954232 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -431.058670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.058670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.058670 (E_RNA) where: Base-Base interactions energy: -296.077 where: short stacking energy: -118.382 Base-Backbone interact. energy: -0.594 local terms energy: -134.387494 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -372.980348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.980348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.980348 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -120.113 Base-Backbone interact. energy: -0.210 local terms energy: -128.072690 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -340.476481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.476481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.476481 (E_RNA) where: Base-Base interactions energy: -222.551 where: short stacking energy: -98.572 Base-Backbone interact. energy: -0.437 local terms energy: -117.488802 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -14.456 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: 275 Temperature: 0.900000 Total energy: -595.910019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.910019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910019 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -183.700 Base-Backbone interact. energy: -0.003 local terms energy: -173.012585 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -26.141 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: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -600.003400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.003400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003400 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -180.356 Base-Backbone interact. energy: -1.319 local terms energy: -172.431814 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -51.107 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -578.226029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.226029 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -184.157 Base-Backbone interact. energy: -0.253 local terms energy: -168.444689 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -558.972821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.972821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.972821 (E_RNA) where: Base-Base interactions energy: -395.348 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.224 local terms energy: -163.401378 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.692 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: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -555.561458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.561458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.561458 (E_RNA) where: Base-Base interactions energy: -385.583 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.142 local terms energy: -169.836712 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -43.176 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: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -490.840867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.840867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.840867 (E_RNA) where: Base-Base interactions energy: -344.852 where: short stacking energy: -138.259 Base-Backbone interact. energy: 0.355 local terms energy: -146.344003 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -412.289563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.289563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.289563 (E_RNA) where: Base-Base interactions energy: -275.573 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.252 local terms energy: -136.464538 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -26.455 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -435.545962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.545962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.545962 (E_RNA) where: Base-Base interactions energy: -298.578 where: short stacking energy: -143.945 Base-Backbone interact. energy: -2.187 local terms energy: -134.780251 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -352.858539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.858539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.858539 (E_RNA) where: Base-Base interactions energy: -244.289 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.410 local terms energy: -108.159818 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -18.597 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: 275 Temperature: 1.350000 Total energy: -332.029362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.029362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.029362 (E_RNA) where: Base-Base interactions energy: -221.385 where: short stacking energy: -100.271 Base-Backbone interact. energy: -0.232 local terms energy: -110.412289 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -588.204079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.204079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.204079 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.703 local terms energy: -166.953991 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -49.957 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: 276 Temperature: 0.950000 Total energy: -583.560816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.560816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.560816 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -168.067 Base-Backbone interact. energy: 0.104 local terms energy: -173.808788 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -46.617 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: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -567.630987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.630987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.630987 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.207 local terms energy: -168.042321 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.761 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: 276 Temperature: 1.050000 Total energy: -549.805883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.805883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805883 (E_RNA) where: Base-Base interactions energy: -378.861 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.080 local terms energy: -170.864484 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -556.070700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.070700 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.296 local terms energy: -158.068907 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -36.352 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -457.171274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.171274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.171274 (E_RNA) where: Base-Base interactions energy: -321.004 where: short stacking energy: -130.328 Base-Backbone interact. energy: -0.695 local terms energy: -135.472720 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -30.832 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -415.275980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.275980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.275980 (E_RNA) where: Base-Base interactions energy: -278.243 where: short stacking energy: -136.215 Base-Backbone interact. energy: -0.498 local terms energy: -136.534780 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -34.796 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: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -401.672756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.672756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.672756 (E_RNA) where: Base-Base interactions energy: -266.819 where: short stacking energy: -111.297 Base-Backbone interact. energy: -1.600 local terms energy: -133.253217 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -21.258 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -373.927664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.927664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.927664 (E_RNA) where: Base-Base interactions energy: -252.623 where: short stacking energy: -111.786 Base-Backbone interact. energy: 0.644 local terms energy: -121.948712 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -344.317053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.317053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.317053 (E_RNA) where: Base-Base interactions energy: -221.188 where: short stacking energy: -98.192 Base-Backbone interact. energy: 1.021 local terms energy: -124.149686 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -593.273974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.273974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.273974 (E_RNA) where: Base-Base interactions energy: -422.103 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.486 local terms energy: -170.685388 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -576.217011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.217011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.217011 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -178.824 Base-Backbone interact. energy: -0.045 local terms energy: -175.545098 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.456 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -575.458471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.458471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458471 (E_RNA) where: Base-Base interactions energy: -409.479 where: short stacking energy: -181.094 Base-Backbone interact. energy: -0.721 local terms energy: -165.258253 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -26.762 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -567.296970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.296970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.296970 (E_RNA) where: Base-Base interactions energy: -408.844 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.335 local terms energy: -158.118833 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.688 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -530.351879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.351879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.351879 (E_RNA) where: Base-Base interactions energy: -365.691 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.183 local terms energy: -164.477697 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -500.097333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.097333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.097333 (E_RNA) where: Base-Base interactions energy: -344.096 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.282 local terms energy: -155.719394 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -45.055 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -432.986333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.986333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.986333 (E_RNA) where: Base-Base interactions energy: -295.919 where: short stacking energy: -128.866 Base-Backbone interact. energy: -1.767 local terms energy: -135.300045 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -26.400 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: 277 Temperature: 1.250000 Total energy: -378.158491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.158491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.158491 (E_RNA) where: Base-Base interactions energy: -248.276 where: short stacking energy: -114.069 Base-Backbone interact. energy: -0.844 local terms energy: -129.038618 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -19.861 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: 277 Temperature: 1.300000 Total energy: -395.179802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.179802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.179802 (E_RNA) where: Base-Base interactions energy: -277.467 where: short stacking energy: -123.295 Base-Backbone interact. energy: 0.524 local terms energy: -118.236322 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -340.057305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.057305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.057305 (E_RNA) where: Base-Base interactions energy: -234.446 where: short stacking energy: -99.466 Base-Backbone interact. energy: 2.310 local terms energy: -107.921409 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -16.350 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: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -597.492163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.492163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.492163 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -180.744 Base-Backbone interact. energy: -0.487 local terms energy: -172.999963 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -21.770 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: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -587.072431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.072431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072431 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -188.940 Base-Backbone interact. energy: -0.678 local terms energy: -176.805763 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -565.686141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.686141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686141 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -155.082 Base-Backbone interact. energy: -1.138 local terms energy: -159.272137 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -37.547 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -554.558565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.558565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.558565 (E_RNA) where: Base-Base interactions energy: -385.907 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.042 local terms energy: -168.609491 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -18.728 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -547.644325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.644325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.644325 (E_RNA) where: Base-Base interactions energy: -385.942 where: short stacking energy: -159.317 Base-Backbone interact. energy: -1.408 local terms energy: -160.295015 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -502.121484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.121484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.121484 (E_RNA) where: Base-Base interactions energy: -348.187 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.856 local terms energy: -153.079039 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -39.333 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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -376.961609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.961609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.961609 (E_RNA) where: Base-Base interactions energy: -250.191 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.317 local terms energy: -126.453031 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -17.433 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: 278 Temperature: 1.250000 Total energy: -470.285004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.285004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.285004 (E_RNA) where: Base-Base interactions energy: -326.140 where: short stacking energy: -137.862 Base-Backbone interact. energy: -1.084 local terms energy: -143.060607 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -383.003222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.003222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.003222 (E_RNA) where: Base-Base interactions energy: -241.734 where: short stacking energy: -102.668 Base-Backbone interact. energy: -0.022 local terms energy: -141.247424 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -342.306080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.306080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.306080 (E_RNA) where: Base-Base interactions energy: -230.126 where: short stacking energy: -113.351 Base-Backbone interact. energy: -0.196 local terms energy: -111.984063 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -599.016911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.016911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.016911 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -183.134 Base-Backbone interact. energy: -1.097 local terms energy: -178.946176 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -576.864015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.864015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864015 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -166.012 Base-Backbone interact. energy: -1.292 local terms energy: -172.780195 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -39.359 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: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -576.839415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.839415 (E_RNA) where: Base-Base interactions energy: -387.926 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.065 local terms energy: -188.848594 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -571.118322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.118322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.118322 (E_RNA) where: Base-Base interactions energy: -408.781 where: short stacking energy: -162.851 Base-Backbone interact. energy: -1.311 local terms energy: -161.026913 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -22.599 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: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -544.497476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.497476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.497476 (E_RNA) where: Base-Base interactions energy: -379.780 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.075 local terms energy: -164.643129 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -44.483 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: 279 Temperature: 1.150000 Total energy: -499.669161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.669161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.669161 (E_RNA) where: Base-Base interactions energy: -355.525 where: short stacking energy: -148.137 Base-Backbone interact. energy: -0.198 local terms energy: -143.946598 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -39.237 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: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -391.845162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.845162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.845162 (E_RNA) where: Base-Base interactions energy: -261.140 where: short stacking energy: -118.718 Base-Backbone interact. energy: -0.502 local terms energy: -130.203451 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -478.883147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.883147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.883147 (E_RNA) where: Base-Base interactions energy: -327.226 where: short stacking energy: -146.912 Base-Backbone interact. energy: 0.016 local terms energy: -151.673243 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -403.256615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.256615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.256615 (E_RNA) where: Base-Base interactions energy: -273.866 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.705 local terms energy: -128.685497 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -27.119 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -332.020713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.020713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.020713 (E_RNA) where: Base-Base interactions energy: -213.947 where: short stacking energy: -97.684 Base-Backbone interact. energy: -0.699 local terms energy: -117.375245 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -8.469 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: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -604.308214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.308214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308214 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -184.116 Base-Backbone interact. energy: -1.283 local terms energy: -188.335038 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -57.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -585.750159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.750159 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -175.762 Base-Backbone interact. energy: 2.132 local terms energy: -164.574223 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -41.629 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -583.025613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.025613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.025613 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -182.883 Base-Backbone interact. energy: -0.283 local terms energy: -185.563028 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -53.637 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: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -540.687825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.687825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.687825 (E_RNA) where: Base-Base interactions energy: -373.770 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.170 local terms energy: -166.747417 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -27.197 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -529.260561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.260561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.260561 (E_RNA) where: Base-Base interactions energy: -377.440 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.777 local terms energy: -151.043853 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -540.235230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.235230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.235230 (E_RNA) where: Base-Base interactions energy: -383.874 where: short stacking energy: -161.832 Base-Backbone interact. energy: 0.322 local terms energy: -156.682822 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -479.000237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.000237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.000237 (E_RNA) where: Base-Base interactions energy: -333.187 where: short stacking energy: -135.823 Base-Backbone interact. energy: -0.033 local terms energy: -145.780740 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -35.234 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: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -375.058479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.058479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.058479 (E_RNA) where: Base-Base interactions energy: -252.179 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.631 local terms energy: -122.248057 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -380.388142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.388142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.388142 (E_RNA) where: Base-Base interactions energy: -252.842 where: short stacking energy: -115.231 Base-Backbone interact. energy: -0.294 local terms energy: -127.252290 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -28.006 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: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -360.181336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.181336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.181336 (E_RNA) where: Base-Base interactions energy: -245.856 where: short stacking energy: -108.222 Base-Backbone interact. energy: -0.673 local terms energy: -113.652566 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -593.820724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820724 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -179.155 Base-Backbone interact. energy: -0.512 local terms energy: -176.225840 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -24.034 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -587.971231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.971231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.971231 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -168.278 Base-Backbone interact. energy: -1.277 local terms energy: -171.923546 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -46.066 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: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -561.262921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262921 (E_RNA) where: Base-Base interactions energy: -392.330 where: short stacking energy: -176.413 Base-Backbone interact. energy: -0.293 local terms energy: -168.639664 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -535.723950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.723950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723950 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -167.172 Base-Backbone interact. energy: 0.450 local terms energy: -161.534704 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -526.126604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.126604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.126604 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -161.447 Base-Backbone interact. energy: 0.386 local terms energy: -153.890957 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -542.525119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.525119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.525119 (E_RNA) where: Base-Base interactions energy: -382.139 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.132 local terms energy: -160.254197 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -18.346 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: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -456.824537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.824537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.824537 (E_RNA) where: Base-Base interactions energy: -313.595 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.668 local terms energy: -142.561139 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -33.934 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: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -421.510998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.510998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.510998 (E_RNA) where: Base-Base interactions energy: -301.593 where: short stacking energy: -132.999 Base-Backbone interact. energy: 3.147 local terms energy: -123.065568 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -23.211 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: 281 Temperature: 1.300000 Total energy: -361.460203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.460203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.460203 (E_RNA) where: Base-Base interactions energy: -252.202 where: short stacking energy: -97.172 Base-Backbone interact. energy: -1.152 local terms energy: -108.106664 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -17.449 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: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -353.458829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.458829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.458829 (E_RNA) where: Base-Base interactions energy: -216.686 where: short stacking energy: -89.679 Base-Backbone interact. energy: 0.276 local terms energy: -137.049481 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -12.191 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: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -598.111632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.111632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.111632 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.021 local terms energy: -180.572404 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -55.417 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: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -574.273123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.273123 (E_RNA) where: Base-Base interactions energy: -409.187 where: short stacking energy: -178.053 Base-Backbone interact. energy: 0.832 local terms energy: -165.918230 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -542.740501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.740501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.740501 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.053 local terms energy: -172.658985 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -564.237799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.237799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237799 (E_RNA) where: Base-Base interactions energy: -403.567 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.932 local terms energy: -159.738716 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -52.683 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -551.446627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446627 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -165.586 Base-Backbone interact. energy: -1.497 local terms energy: -150.968169 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -511.092718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.092718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.092718 (E_RNA) where: Base-Base interactions energy: -364.277 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.767 local terms energy: -146.049224 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -478.412063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.412063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.412063 (E_RNA) where: Base-Base interactions energy: -331.308 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.651 local terms energy: -146.453253 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -413.976940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.976940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.976940 (E_RNA) where: Base-Base interactions energy: -277.394 where: short stacking energy: -115.486 Base-Backbone interact. energy: -0.805 local terms energy: -135.778465 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -26.934 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -352.563158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.563158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.563158 (E_RNA) where: Base-Base interactions energy: -226.168 where: short stacking energy: -96.745 Base-Backbone interact. energy: -0.582 local terms energy: -125.812889 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -321.012543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.012543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.012543 (E_RNA) where: Base-Base interactions energy: -212.426 where: short stacking energy: -102.593 Base-Backbone interact. energy: 1.248 local terms energy: -109.833990 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -13.509 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: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -605.869259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.869259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.869259 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -189.537 Base-Backbone interact. energy: -0.636 local terms energy: -183.379849 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -561.341833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.341833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341833 (E_RNA) where: Base-Base interactions energy: -391.413 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.083 local terms energy: -169.845671 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -574.058240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.058240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.058240 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.419 local terms energy: -159.576995 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -42.043 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -557.401453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.401453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.401453 (E_RNA) where: Base-Base interactions energy: -398.029 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.637 local terms energy: -158.735685 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -551.470476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.470476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.470476 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -162.897 Base-Backbone interact. energy: -1.321 local terms energy: -166.195426 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -507.539351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.539351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.539351 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.957 local terms energy: -138.952321 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -504.050167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.050167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.050167 (E_RNA) where: Base-Base interactions energy: -363.385 where: short stacking energy: -157.477 Base-Backbone interact. energy: 0.392 local terms energy: -141.057250 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -415.634686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.634686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.634686 (E_RNA) where: Base-Base interactions energy: -286.111 where: short stacking energy: -125.627 Base-Backbone interact. energy: -0.197 local terms energy: -129.325913 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -368.486599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.486599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.486599 (E_RNA) where: Base-Base interactions energy: -239.398 where: short stacking energy: -114.716 Base-Backbone interact. energy: 2.126 local terms energy: -131.215198 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -322.613398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.613398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.613398 (E_RNA) where: Base-Base interactions energy: -209.554 where: short stacking energy: -96.923 Base-Backbone interact. energy: -0.317 local terms energy: -112.743034 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -597.163820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.163820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.163820 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -182.663 Base-Backbone interact. energy: -0.004 local terms energy: -178.125582 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.834 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: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -549.980365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.980365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.980365 (E_RNA) where: Base-Base interactions energy: -379.514 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.723 local terms energy: -169.743296 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -46.219 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: 284 Temperature: 1.000000 Total energy: -569.294081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.294081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294081 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -166.468 Base-Backbone interact. energy: -1.108 local terms energy: -172.405678 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -27.377 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: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -556.153957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.153957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.153957 (E_RNA) where: Base-Base interactions energy: -384.028 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.364 local terms energy: -171.762003 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -24.254 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -549.818440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.818440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.818440 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.636 local terms energy: -160.213069 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -494.051333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.051333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.051333 (E_RNA) where: Base-Base interactions energy: -349.220 where: short stacking energy: -155.108 Base-Backbone interact. energy: -1.522 local terms energy: -143.309507 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -426.172207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.172207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.172207 (E_RNA) where: Base-Base interactions energy: -270.134 where: short stacking energy: -137.830 Base-Backbone interact. energy: -0.383 local terms energy: -155.655523 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -19.137 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: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -460.804585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.804585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.804585 (E_RNA) where: Base-Base interactions energy: -324.615 where: short stacking energy: -127.422 Base-Backbone interact. energy: -0.435 local terms energy: -135.754302 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -31.061 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: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -357.114071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.114071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.114071 (E_RNA) where: Base-Base interactions energy: -227.393 where: short stacking energy: -108.764 Base-Backbone interact. energy: -1.055 local terms energy: -128.666129 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -19.203 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: 284 Temperature: 1.350000 Total energy: -342.699686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.699686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.699686 (E_RNA) where: Base-Base interactions energy: -227.337 where: short stacking energy: -107.202 Base-Backbone interact. energy: 1.492 local terms energy: -116.854419 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -599.069034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.069034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.069034 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -177.293 Base-Backbone interact. energy: -0.110 local terms energy: -177.415775 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -585.245680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.245680 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -181.345 Base-Backbone interact. energy: -0.144 local terms energy: -165.872050 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -539.212534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.212534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.212534 (E_RNA) where: Base-Base interactions energy: -376.511 where: short stacking energy: -164.479 Base-Backbone interact. energy: -1.711 local terms energy: -160.990465 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -44.837 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -557.115428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.115428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.115428 (E_RNA) where: Base-Base interactions energy: -396.526 where: short stacking energy: -178.916 Base-Backbone interact. energy: -0.114 local terms energy: -160.475580 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -540.174844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.174844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.174844 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.088 local terms energy: -150.507425 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -24.003 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: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -439.422597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.422597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.422597 (E_RNA) where: Base-Base interactions energy: -308.825 where: short stacking energy: -138.954 Base-Backbone interact. energy: -0.277 local terms energy: -130.320882 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -521.314110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.314110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314110 (E_RNA) where: Base-Base interactions energy: -365.677 where: short stacking energy: -147.723 Base-Backbone interact. energy: -1.129 local terms energy: -154.508093 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -493.311767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.311767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.311767 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -140.615 Base-Backbone interact. energy: -1.532 local terms energy: -136.538660 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -353.332071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.332071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.332071 (E_RNA) where: Base-Base interactions energy: -227.807 where: short stacking energy: -109.750 Base-Backbone interact. energy: 0.321 local terms energy: -125.845890 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -337.828605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.828605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.828605 (E_RNA) where: Base-Base interactions energy: -225.969 where: short stacking energy: -98.222 Base-Backbone interact. energy: 1.552 local terms energy: -113.411521 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -21.502 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: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -594.882232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.882232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.882232 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.106 local terms energy: -181.023789 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -51.918 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -578.837833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.837833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.837833 (E_RNA) where: Base-Base interactions energy: -404.918 where: short stacking energy: -162.744 Base-Backbone interact. energy: -2.781 local terms energy: -171.137960 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -23.162 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: 286 Temperature: 1.000000 Total energy: -573.211034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.211034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.211034 (E_RNA) where: Base-Base interactions energy: -397.009 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.484 local terms energy: -175.717937 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -48.448 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: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -520.986210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.986210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.986210 (E_RNA) where: Base-Base interactions energy: -351.171 where: short stacking energy: -139.684 Base-Backbone interact. energy: -0.477 local terms energy: -169.339028 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -38.806 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -548.701891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.701891 (E_RNA) where: Base-Base interactions energy: -393.437 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.626 local terms energy: -154.638601 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -24.864 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: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -432.775607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.775607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.775607 (E_RNA) where: Base-Base interactions energy: -290.685 where: short stacking energy: -137.459 Base-Backbone interact. energy: 0.900 local terms energy: -142.990079 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -508.424323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.424323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.424323 (E_RNA) where: Base-Base interactions energy: -355.056 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.617 local terms energy: -152.751047 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -505.414780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.414780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.414780 (E_RNA) where: Base-Base interactions energy: -351.937 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.605 local terms energy: -152.872582 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -42.156 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: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -349.971112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.971112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.971112 (E_RNA) where: Base-Base interactions energy: -219.908 where: short stacking energy: -96.661 Base-Backbone interact. energy: 0.075 local terms energy: -130.138039 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -20.859 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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -354.665703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.665703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.665703 (E_RNA) where: Base-Base interactions energy: -230.568 where: short stacking energy: -103.667 Base-Backbone interact. energy: -0.660 local terms energy: -123.437581 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -605.132520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.132520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132520 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -185.438 Base-Backbone interact. energy: -0.442 local terms energy: -176.398588 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -578.594522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.594522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594522 (E_RNA) where: Base-Base interactions energy: -403.872 where: short stacking energy: -180.422 Base-Backbone interact. energy: -0.270 local terms energy: -174.452106 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -567.179482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.179482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.179482 (E_RNA) where: Base-Base interactions energy: -398.585 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.218 local terms energy: -168.376669 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -40.643 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: 287 Temperature: 1.050000 Total energy: -567.378652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.378652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.378652 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.180 local terms energy: -176.164143 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -535.480529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.480529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.480529 (E_RNA) where: Base-Base interactions energy: -375.402 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.360 local terms energy: -159.718446 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -520.686722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.686722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.686722 (E_RNA) where: Base-Base interactions energy: -366.891 where: short stacking energy: -161.268 Base-Backbone interact. energy: 1.912 local terms energy: -155.706864 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -428.319172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.319172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.319172 (E_RNA) where: Base-Base interactions energy: -301.433 where: short stacking energy: -121.778 Base-Backbone interact. energy: -0.537 local terms energy: -126.348762 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -483.776566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.776566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.776566 (E_RNA) where: Base-Base interactions energy: -343.796 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.461 local terms energy: -139.519174 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.484 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: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -357.394769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.394769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.394769 (E_RNA) where: Base-Base interactions energy: -247.243 where: short stacking energy: -120.693 Base-Backbone interact. energy: -0.798 local terms energy: -109.354266 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -316.422847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.422847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.422847 (E_RNA) where: Base-Base interactions energy: -202.167 where: short stacking energy: -87.861 Base-Backbone interact. energy: 0.632 local terms energy: -114.888594 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -601.472344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.472344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472344 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -186.580 Base-Backbone interact. energy: -1.096 local terms energy: -186.072375 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -603.697059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.697059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.697059 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.675 local terms energy: -189.898778 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -57.200 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: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -563.929266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.929266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.929266 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.428 local terms energy: -167.432418 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -558.419650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.419650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419650 (E_RNA) where: Base-Base interactions energy: -397.581 where: short stacking energy: -168.884 Base-Backbone interact. energy: -1.177 local terms energy: -159.660820 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -510.247951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.247951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.247951 (E_RNA) where: Base-Base interactions energy: -351.874 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.638 local terms energy: -157.736276 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -33.004 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -503.860187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.860187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.860187 (E_RNA) where: Base-Base interactions energy: -350.085 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.311 local terms energy: -153.464250 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -36.770 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: 288 Temperature: 1.200000 Total energy: -466.276375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.276375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.276375 (E_RNA) where: Base-Base interactions energy: -306.098 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.101 local terms energy: -160.076989 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -36.798 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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -387.999022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.999022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.999022 (E_RNA) where: Base-Base interactions energy: -258.771 where: short stacking energy: -115.108 Base-Backbone interact. energy: 0.542 local terms energy: -129.770007 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -17.992 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: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -367.496134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.496134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.496134 (E_RNA) where: Base-Base interactions energy: -242.409 where: short stacking energy: -103.167 Base-Backbone interact. energy: 2.036 local terms energy: -127.123412 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -360.069925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.069925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.069925 (E_RNA) where: Base-Base interactions energy: -230.489 where: short stacking energy: -101.168 Base-Backbone interact. energy: 0.197 local terms energy: -129.777911 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -605.285123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.285123 (E_RNA) where: Base-Base interactions energy: -422.389 where: short stacking energy: -189.364 Base-Backbone interact. energy: -1.533 local terms energy: -181.363824 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -52.008 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -594.008725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.008725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008725 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.275 local terms energy: -181.767606 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -55.849 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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -573.810121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.810121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.810121 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.417 local terms energy: -179.946791 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -48.995 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -560.083363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.083363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.083363 (E_RNA) where: Base-Base interactions energy: -395.017 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.320 local terms energy: -164.746533 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -41.751 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: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -521.922912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.922912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.922912 (E_RNA) where: Base-Base interactions energy: -361.973 where: short stacking energy: -160.773 Base-Backbone interact. energy: 0.687 local terms energy: -160.636626 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -504.364936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.364936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.364936 (E_RNA) where: Base-Base interactions energy: -350.679 where: short stacking energy: -155.005 Base-Backbone interact. energy: -0.192 local terms energy: -153.493873 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -514.121811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.121811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.121811 (E_RNA) where: Base-Base interactions energy: -360.930 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.463 local terms energy: -152.728388 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -383.044016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.044016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.044016 (E_RNA) where: Base-Base interactions energy: -255.686 where: short stacking energy: -123.462 Base-Backbone interact. energy: 1.256 local terms energy: -128.614430 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -27.912 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: 289 Temperature: 1.300000 Total energy: -394.774363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.774363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.774363 (E_RNA) where: Base-Base interactions energy: -275.140 where: short stacking energy: -116.543 Base-Backbone interact. energy: -0.161 local terms energy: -119.473159 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -28.298 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: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -375.198261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.198261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.198261 (E_RNA) where: Base-Base interactions energy: -245.989 where: short stacking energy: -111.929 Base-Backbone interact. energy: 0.489 local terms energy: -129.697895 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.992 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -603.450478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.450478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450478 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -181.233 Base-Backbone interact. energy: -0.282 local terms energy: -184.197793 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -54.875 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -590.531464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.531464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531464 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -184.220 Base-Backbone interact. energy: -0.459 local terms energy: -178.144148 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -568.733899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.733899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.733899 (E_RNA) where: Base-Base interactions energy: -392.839 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.324 local terms energy: -175.571804 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -559.145829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.145829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.145829 (E_RNA) where: Base-Base interactions energy: -384.812 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.194 local terms energy: -174.139687 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -513.012246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.012246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.012246 (E_RNA) where: Base-Base interactions energy: -349.501 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.592 local terms energy: -162.919624 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -42.681 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -495.853256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.853256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.853256 (E_RNA) where: Base-Base interactions energy: -336.969 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.184 local terms energy: -158.700479 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -38.200 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -506.933044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.933044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.933044 (E_RNA) where: Base-Base interactions energy: -367.652 where: short stacking energy: -136.906 Base-Backbone interact. energy: -1.341 local terms energy: -137.940612 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -372.187847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.187847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.187847 (E_RNA) where: Base-Base interactions energy: -250.188 where: short stacking energy: -122.489 Base-Backbone interact. energy: -0.438 local terms energy: -121.561870 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -13.339 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: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -374.790894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.790894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.790894 (E_RNA) where: Base-Base interactions energy: -248.141 where: short stacking energy: -116.050 Base-Backbone interact. energy: 3.376 local terms energy: -130.026544 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -26.707 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: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -384.118135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.118135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.118135 (E_RNA) where: Base-Base interactions energy: -280.182 where: short stacking energy: -111.932 Base-Backbone interact. energy: 0.009 local terms energy: -103.945743 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -601.454625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.454625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454625 (E_RNA) where: Base-Base interactions energy: -427.796 where: short stacking energy: -180.588 Base-Backbone interact. energy: -0.011 local terms energy: -173.647483 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -572.188935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.188935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.188935 (E_RNA) where: Base-Base interactions energy: -402.245 where: short stacking energy: -168.465 Base-Backbone interact. energy: -3.034 local terms energy: -166.909623 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -573.948483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.948483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.948483 (E_RNA) where: Base-Base interactions energy: -408.851 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.947 local terms energy: -164.150554 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -560.410709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.410709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410709 (E_RNA) where: Base-Base interactions energy: -389.413 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.882 local terms energy: -170.115428 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.083 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: 291 Temperature: 1.100000 Total energy: -525.885381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.885381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.885381 (E_RNA) where: Base-Base interactions energy: -369.648 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.355 local terms energy: -155.882480 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -488.351052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.351052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.351052 (E_RNA) where: Base-Base interactions energy: -334.891 where: short stacking energy: -133.863 Base-Backbone interact. energy: 1.015 local terms energy: -154.474827 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -515.122920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.122920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.122920 (E_RNA) where: Base-Base interactions energy: -365.315 where: short stacking energy: -144.000 Base-Backbone interact. energy: 0.594 local terms energy: -150.402431 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -405.148321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.148321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.148321 (E_RNA) where: Base-Base interactions energy: -275.174 where: short stacking energy: -124.244 Base-Backbone interact. energy: 0.299 local terms energy: -130.273207 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -26.676 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: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -386.559365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.559365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.559365 (E_RNA) where: Base-Base interactions energy: -263.017 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.804 local terms energy: -122.737923 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -347.344497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.344497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.344497 (E_RNA) where: Base-Base interactions energy: -234.037 where: short stacking energy: -109.885 Base-Backbone interact. energy: 1.483 local terms energy: -114.790254 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -601.457798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457798 (E_RNA) where: Base-Base interactions energy: -421.807 where: short stacking energy: -179.904 Base-Backbone interact. energy: -0.046 local terms energy: -179.604440 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -587.438371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.438371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.438371 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -177.358 Base-Backbone interact. energy: -0.077 local terms energy: -179.157872 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -56.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -575.386277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.386277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.386277 (E_RNA) where: Base-Base interactions energy: -398.654 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.110 local terms energy: -176.622212 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -547.091864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.091864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.091864 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -167.612 Base-Backbone interact. energy: 0.522 local terms energy: -157.349708 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -508.203177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.203177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.203177 (E_RNA) where: Base-Base interactions energy: -348.476 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.414 local terms energy: -159.313068 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -500.727913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.727913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.727913 (E_RNA) where: Base-Base interactions energy: -340.778 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.337 local terms energy: -159.612973 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -524.710992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.710992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.710992 (E_RNA) where: Base-Base interactions energy: -360.395 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.183 local terms energy: -164.133026 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -421.390642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.390642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.390642 (E_RNA) where: Base-Base interactions energy: -277.161 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.698 local terms energy: -143.531770 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -369.378049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.378049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.378049 (E_RNA) where: Base-Base interactions energy: -246.876 where: short stacking energy: -100.161 Base-Backbone interact. energy: -1.135 local terms energy: -121.366866 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -327.020036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.020036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.020036 (E_RNA) where: Base-Base interactions energy: -210.855 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.690 local terms energy: -115.474359 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -603.139403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.139403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139403 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -180.753 Base-Backbone interact. energy: 0.365 local terms energy: -176.281038 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -48.428 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: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -588.706944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.706944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.706944 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -182.854 Base-Backbone interact. energy: -1.202 local terms energy: -174.261279 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -54.776 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -575.996031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.996031 (E_RNA) where: Base-Base interactions energy: -404.698 where: short stacking energy: -177.689 Base-Backbone interact. energy: -0.943 local terms energy: -170.355072 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -47.995 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -554.744684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.744684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.744684 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.241 local terms energy: -158.842289 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -498.297378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.297378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.297378 (E_RNA) where: Base-Base interactions energy: -342.787 where: short stacking energy: -150.365 Base-Backbone interact. energy: 0.384 local terms energy: -155.894401 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -557.762677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.762677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.762677 (E_RNA) where: Base-Base interactions energy: -389.511 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.628 local terms energy: -167.622985 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -465.442147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.442147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.442147 (E_RNA) where: Base-Base interactions energy: -321.898 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.475 local terms energy: -143.069948 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -381.186221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.186221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.186221 (E_RNA) where: Base-Base interactions energy: -251.819 where: short stacking energy: -109.809 Base-Backbone interact. energy: -0.769 local terms energy: -128.599049 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -394.696761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.696761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.696761 (E_RNA) where: Base-Base interactions energy: -268.799 where: short stacking energy: -111.072 Base-Backbone interact. energy: 1.157 local terms energy: -127.054144 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -19.804 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: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -279.915902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.915902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.915902 (E_RNA) where: Base-Base interactions energy: -173.550 where: short stacking energy: -76.560 Base-Backbone interact. energy: 4.277 local terms energy: -110.643057 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -602.815414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.815414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815414 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -186.436 Base-Backbone interact. energy: -1.660 local terms energy: -175.258005 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -590.597581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.597581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.597581 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -176.717 Base-Backbone interact. energy: 0.301 local terms energy: -185.211107 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -24.344 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: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -569.937381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.937381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937381 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -180.932 Base-Backbone interact. energy: -0.607 local terms energy: -172.905805 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -51.887 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: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -548.592965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.592965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592965 (E_RNA) where: Base-Base interactions energy: -380.248 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.385 local terms energy: -167.960788 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -43.909 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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -540.557607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.557607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.557607 (E_RNA) where: Base-Base interactions energy: -378.301 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.457 local terms energy: -161.800115 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -43.765 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -488.578765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.578765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.578765 (E_RNA) where: Base-Base interactions energy: -343.853 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.694 local terms energy: -144.031500 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -492.276945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.276945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.276945 (E_RNA) where: Base-Base interactions energy: -347.529 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.441 local terms energy: -144.307322 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -393.631661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.631661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.631661 (E_RNA) where: Base-Base interactions energy: -254.244 where: short stacking energy: -111.672 Base-Backbone interact. energy: -0.135 local terms energy: -139.253205 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -398.289229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.289229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.289229 (E_RNA) where: Base-Base interactions energy: -270.689 where: short stacking energy: -114.446 Base-Backbone interact. energy: -1.056 local terms energy: -126.543760 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -286.059663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.059663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.059663 (E_RNA) where: Base-Base interactions energy: -170.578 where: short stacking energy: -85.089 Base-Backbone interact. energy: -0.445 local terms energy: -115.036985 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -598.201639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.201639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201639 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -176.278 Base-Backbone interact. energy: -0.528 local terms energy: -170.333345 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -589.204505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.204505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204505 (E_RNA) where: Base-Base interactions energy: -405.582 where: short stacking energy: -174.823 Base-Backbone interact. energy: -0.168 local terms energy: -183.454560 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -53.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -579.519090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.519090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.519090 (E_RNA) where: Base-Base interactions energy: -405.245 where: short stacking energy: -173.132 Base-Backbone interact. energy: 0.172 local terms energy: -174.446016 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -564.856324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856324 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.608 local terms energy: -170.346231 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -47.914 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: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -546.019677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.019677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.019677 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -159.954 Base-Backbone interact. energy: -1.719 local terms energy: -144.892047 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -41.033 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: 295 Temperature: 1.150000 Total energy: -497.842154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.842154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.842154 (E_RNA) where: Base-Base interactions energy: -342.757 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.002 local terms energy: -155.083466 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -493.921985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.921985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.921985 (E_RNA) where: Base-Base interactions energy: -335.537 where: short stacking energy: -149.009 Base-Backbone interact. energy: 0.142 local terms energy: -158.526724 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -406.174824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.174824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.174824 (E_RNA) where: Base-Base interactions energy: -285.908 where: short stacking energy: -123.291 Base-Backbone interact. energy: 0.356 local terms energy: -120.622974 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -380.757818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.757818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.757818 (E_RNA) where: Base-Base interactions energy: -254.615 where: short stacking energy: -120.321 Base-Backbone interact. energy: -0.543 local terms energy: -125.599934 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -272.166985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.166985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.166985 (E_RNA) where: Base-Base interactions energy: -159.590 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.227 local terms energy: -112.349678 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -604.078220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.078220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.078220 (E_RNA) where: Base-Base interactions energy: -419.854 where: short stacking energy: -182.550 Base-Backbone interact. energy: -1.289 local terms energy: -182.935921 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -582.227557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227557 (E_RNA) where: Base-Base interactions energy: -406.664 where: short stacking energy: -189.783 Base-Backbone interact. energy: 1.282 local terms energy: -176.845704 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -576.899238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.899238 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -178.106 Base-Backbone interact. energy: -0.952 local terms energy: -171.079994 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -569.259318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.259318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.259318 (E_RNA) where: Base-Base interactions energy: -397.829 where: short stacking energy: -174.838 Base-Backbone interact. energy: -1.159 local terms energy: -170.271876 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -51.523 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -539.438181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.438181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.438181 (E_RNA) where: Base-Base interactions energy: -378.870 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.136 local terms energy: -160.432710 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -493.059131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.059131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.059131 (E_RNA) where: Base-Base interactions energy: -355.202 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.041 local terms energy: -137.816415 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -492.890322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.890322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.890322 (E_RNA) where: Base-Base interactions energy: -345.946 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.171 local terms energy: -146.772404 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -41.651 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: 296 Temperature: 1.250000 Total energy: -404.444518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.444518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.444518 (E_RNA) where: Base-Base interactions energy: -269.807 where: short stacking energy: -121.548 Base-Backbone interact. energy: -0.954 local terms energy: -133.683365 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -377.555976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.555976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555976 (E_RNA) where: Base-Base interactions energy: -257.332 where: short stacking energy: -124.417 Base-Backbone interact. energy: 1.474 local terms energy: -121.697959 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -19.366 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: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -281.403608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.403608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.403608 (E_RNA) where: Base-Base interactions energy: -177.203 where: short stacking energy: -95.113 Base-Backbone interact. energy: -1.524 local terms energy: -102.676889 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -611.969725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.969725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.969725 (E_RNA) where: Base-Base interactions energy: -425.066 where: short stacking energy: -187.211 Base-Backbone interact. energy: -1.111 local terms energy: -185.792008 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -49.315 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: 297 Temperature: 0.950000 Total energy: -586.617774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.617774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617774 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -181.353 Base-Backbone interact. energy: -1.417 local terms energy: -179.772961 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -54.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -570.947277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947277 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -184.146 Base-Backbone interact. energy: -0.680 local terms energy: -163.833519 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -583.094009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.094009 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -180.238 Base-Backbone interact. energy: 0.106 local terms energy: -168.956479 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.397 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -551.736834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.736834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736834 (E_RNA) where: Base-Base interactions energy: -400.676 where: short stacking energy: -180.369 Base-Backbone interact. energy: -0.097 local terms energy: -150.963822 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -45.466 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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -486.120038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.120038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.120038 (E_RNA) where: Base-Base interactions energy: -340.498 where: short stacking energy: -148.724 Base-Backbone interact. energy: -0.554 local terms energy: -145.068012 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -457.191682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.191682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.191682 (E_RNA) where: Base-Base interactions energy: -316.972 where: short stacking energy: -136.891 Base-Backbone interact. energy: 0.470 local terms energy: -140.689775 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -412.655556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.655556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.655556 (E_RNA) where: Base-Base interactions energy: -290.987 where: short stacking energy: -141.419 Base-Backbone interact. energy: -0.432 local terms energy: -121.236061 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -356.003762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.003762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.003762 (E_RNA) where: Base-Base interactions energy: -226.679 where: short stacking energy: -101.456 Base-Backbone interact. energy: -0.376 local terms energy: -128.948873 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -21.213 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: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -255.778073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.778073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.778073 (E_RNA) where: Base-Base interactions energy: -156.929 where: short stacking energy: -84.093 Base-Backbone interact. energy: -0.332 local terms energy: -98.517082 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -15.857 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: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -607.043601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.043601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.043601 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -192.736 Base-Backbone interact. energy: -1.222 local terms energy: -179.560313 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -591.246736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.246736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.246736 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -181.410 Base-Backbone interact. energy: -0.005 local terms energy: -184.868233 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -573.458673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.458673 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.466 local terms energy: -170.037875 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -566.133819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.133819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.133819 (E_RNA) where: Base-Base interactions energy: -394.856 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.099 local terms energy: -171.178957 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -546.510176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.510176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.510176 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -180.344 Base-Backbone interact. energy: 1.167 local terms energy: -148.925647 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.931 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -483.131961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.131961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.131961 (E_RNA) where: Base-Base interactions energy: -343.209 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.233 local terms energy: -139.690118 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.118 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -434.925605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.925605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.925605 (E_RNA) where: Base-Base interactions energy: -303.045 where: short stacking energy: -131.886 Base-Backbone interact. energy: 1.267 local terms energy: -133.147211 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -433.431925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.431925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.431925 (E_RNA) where: Base-Base interactions energy: -300.512 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.130 local terms energy: -132.790508 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -366.898176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.898176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.898176 (E_RNA) where: Base-Base interactions energy: -244.184 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.560 local terms energy: -122.154676 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -285.926804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.926804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.926804 (E_RNA) where: Base-Base interactions energy: -174.861 where: short stacking energy: -97.874 Base-Backbone interact. energy: -1.379 local terms energy: -109.686928 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -588.718164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.718164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.718164 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -193.504 Base-Backbone interact. energy: -0.985 local terms energy: -175.144414 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -587.100275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.100275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.100275 (E_RNA) where: Base-Base interactions energy: -409.776 where: short stacking energy: -179.528 Base-Backbone interact. energy: -0.250 local terms energy: -177.074157 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -576.233773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.233773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233773 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.146 local terms energy: -158.019573 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -565.432742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.432742 (E_RNA) where: Base-Base interactions energy: -395.438 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.013 local terms energy: -169.981260 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -558.899463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.899463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.899463 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -177.427 Base-Backbone interact. energy: 0.825 local terms energy: -168.372753 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -48.052 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -479.319777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.319777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.319777 (E_RNA) where: Base-Base interactions energy: -327.148 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.328 local terms energy: -151.844314 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -468.129534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.129534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.129534 (E_RNA) where: Base-Base interactions energy: -335.809 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.683 local terms energy: -131.636937 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -30.274 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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -364.363774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.363774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.363774 (E_RNA) where: Base-Base interactions energy: -236.949 where: short stacking energy: -104.130 Base-Backbone interact. energy: 0.121 local terms energy: -127.536522 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -402.889431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.889431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.889431 (E_RNA) where: Base-Base interactions energy: -280.840 where: short stacking energy: -123.661 Base-Backbone interact. energy: -0.423 local terms energy: -121.626465 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -276.774239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.774239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.774239 (E_RNA) where: Base-Base interactions energy: -173.898 where: short stacking energy: -92.626 Base-Backbone interact. energy: -0.671 local terms energy: -102.204717 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -17.027 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -596.990621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.990621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990621 (E_RNA) where: Base-Base interactions energy: -418.280 where: short stacking energy: -182.688 Base-Backbone interact. energy: -0.058 local terms energy: -178.652616 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -53.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -598.470119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.470119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.470119 (E_RNA) where: Base-Base interactions energy: -430.716 where: short stacking energy: -189.873 Base-Backbone interact. energy: 2.445 local terms energy: -170.198485 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.284 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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -586.165312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.165312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.165312 (E_RNA) where: Base-Base interactions energy: -407.659 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.413 local terms energy: -178.093734 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -43.474 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: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -562.198233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.198233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198233 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -174.615 Base-Backbone interact. energy: -0.137 local terms energy: -170.052976 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -541.570445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.570445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.570445 (E_RNA) where: Base-Base interactions energy: -381.581 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.896 local terms energy: -159.093005 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -494.669519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.669519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.669519 (E_RNA) where: Base-Base interactions energy: -349.678 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.915 local terms energy: -144.076633 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -41.770 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -449.040460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.040460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.040460 (E_RNA) where: Base-Base interactions energy: -308.489 where: short stacking energy: -121.136 Base-Backbone interact. energy: -0.380 local terms energy: -140.171275 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -25.208 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: 300 Temperature: 1.250000 Total energy: -359.633413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.633413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.633413 (E_RNA) where: Base-Base interactions energy: -242.646 where: short stacking energy: -105.995 Base-Backbone interact. energy: -0.801 local terms energy: -116.186572 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -401.686190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.686190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.686190 (E_RNA) where: Base-Base interactions energy: -274.380 where: short stacking energy: -123.434 Base-Backbone interact. energy: -0.630 local terms energy: -126.676205 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -249.361339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.361339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.361339 (E_RNA) where: Base-Base interactions energy: -126.991 where: short stacking energy: -81.026 Base-Backbone interact. energy: 1.658 local terms energy: -124.027863 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -27.257 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: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -596.349845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.349845 (E_RNA) where: Base-Base interactions energy: -416.615 where: short stacking energy: -190.620 Base-Backbone interact. energy: 0.472 local terms energy: -180.206442 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -55.140 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -584.573144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.573144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573144 (E_RNA) where: Base-Base interactions energy: -417.284 where: short stacking energy: -179.197 Base-Backbone interact. energy: -0.537 local terms energy: -166.751970 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -26.870 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: 301 Temperature: 1.000000 Total energy: -585.877017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.877017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877017 (E_RNA) where: Base-Base interactions energy: -416.043 where: short stacking energy: -176.239 Base-Backbone interact. energy: -0.616 local terms energy: -169.218655 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -567.676107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.676107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.676107 (E_RNA) where: Base-Base interactions energy: -400.316 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.404 local terms energy: -166.956015 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -471.376338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.376338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.376338 (E_RNA) where: Base-Base interactions energy: -319.081 where: short stacking energy: -142.270 Base-Backbone interact. energy: 0.508 local terms energy: -152.802929 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -495.361331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.361331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.361331 (E_RNA) where: Base-Base interactions energy: -348.841 where: short stacking energy: -148.097 Base-Backbone interact. energy: -1.168 local terms energy: -145.352204 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -430.559532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.559532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.559532 (E_RNA) where: Base-Base interactions energy: -293.403 where: short stacking energy: -137.003 Base-Backbone interact. energy: 0.156 local terms energy: -137.312353 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -386.444907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.444907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.444907 (E_RNA) where: Base-Base interactions energy: -268.540 where: short stacking energy: -127.060 Base-Backbone interact. energy: 0.824 local terms energy: -118.728774 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -25.606 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: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -359.947768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.947768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.947768 (E_RNA) where: Base-Base interactions energy: -239.276 where: short stacking energy: -102.345 Base-Backbone interact. energy: -0.172 local terms energy: -120.499536 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -23.321 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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -252.423445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.423445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.423445 (E_RNA) where: Base-Base interactions energy: -156.581 where: short stacking energy: -79.882 Base-Backbone interact. energy: -0.364 local terms energy: -95.478424 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -593.103245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.103245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103245 (E_RNA) where: Base-Base interactions energy: -404.004 where: short stacking energy: -177.618 Base-Backbone interact. energy: -0.448 local terms energy: -188.651112 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -582.041767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.041767 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.778 local terms energy: -164.726226 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -580.923482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.923482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.923482 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -186.801 Base-Backbone interact. energy: -0.082 local terms energy: -161.873735 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -572.654683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.654683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654683 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -175.520 Base-Backbone interact. energy: -0.102 local terms energy: -172.387888 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -491.852823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.852823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.852823 (E_RNA) where: Base-Base interactions energy: -337.421 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.138 local terms energy: -154.293781 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -481.328207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.328207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.328207 (E_RNA) where: Base-Base interactions energy: -338.800 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.254 local terms energy: -142.274090 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -432.307207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.307207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.307207 (E_RNA) where: Base-Base interactions energy: -287.861 where: short stacking energy: -132.522 Base-Backbone interact. energy: -1.067 local terms energy: -143.378676 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -385.194105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.194105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.194105 (E_RNA) where: Base-Base interactions energy: -259.169 where: short stacking energy: -108.842 Base-Backbone interact. energy: -0.551 local terms energy: -125.474025 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -376.604212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.604212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.604212 (E_RNA) where: Base-Base interactions energy: -258.031 where: short stacking energy: -118.600 Base-Backbone interact. energy: 0.782 local terms energy: -119.355209 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -24.073 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: 302 Temperature: 1.350000 Total energy: -274.680534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.680534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.680534 (E_RNA) where: Base-Base interactions energy: -174.360 where: short stacking energy: -95.475 Base-Backbone interact. energy: -0.380 local terms energy: -99.940152 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -10.991 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: 303 Temperature: 0.900000 Total energy: -594.723420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.723420 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -185.385 Base-Backbone interact. energy: -0.322 local terms energy: -181.782235 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -22.635 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -588.871299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.871299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871299 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -187.018 Base-Backbone interact. energy: -0.377 local terms energy: -173.779636 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -583.873863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.873863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873863 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -180.153 Base-Backbone interact. energy: -0.807 local terms energy: -179.451761 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -51.897 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: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -565.093026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.093026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.093026 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.581 local terms energy: -157.469946 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -503.184985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.184985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.184985 (E_RNA) where: Base-Base interactions energy: -358.798 where: short stacking energy: -144.811 Base-Backbone interact. energy: -0.695 local terms energy: -143.692036 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -21.800 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -428.700486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.700486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.700486 (E_RNA) where: Base-Base interactions energy: -291.436 where: short stacking energy: -129.793 Base-Backbone interact. energy: -0.243 local terms energy: -137.020721 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -25.639 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -456.583825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.583825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.583825 (E_RNA) where: Base-Base interactions energy: -332.768 where: short stacking energy: -151.135 Base-Backbone interact. energy: 0.697 local terms energy: -124.512461 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -379.409399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.409399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.409399 (E_RNA) where: Base-Base interactions energy: -249.341 where: short stacking energy: -114.832 Base-Backbone interact. energy: 0.837 local terms energy: -130.905886 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -24.061 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -377.068126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.068126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.068126 (E_RNA) where: Base-Base interactions energy: -258.513 where: short stacking energy: -109.525 Base-Backbone interact. energy: 0.055 local terms energy: -118.610481 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -276.865327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.865327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.865327 (E_RNA) where: Base-Base interactions energy: -158.985 where: short stacking energy: -82.466 Base-Backbone interact. energy: 0.861 local terms energy: -118.741469 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -601.091738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.091738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091738 (E_RNA) where: Base-Base interactions energy: -408.387 where: short stacking energy: -174.809 Base-Backbone interact. energy: -0.300 local terms energy: -192.405379 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -595.457989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.457989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457989 (E_RNA) where: Base-Base interactions energy: -421.855 where: short stacking energy: -187.993 Base-Backbone interact. energy: -0.430 local terms energy: -173.173445 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -579.791339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.791339 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -179.761 Base-Backbone interact. energy: -0.721 local terms energy: -166.565309 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -558.685348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.685348 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.400 local terms energy: -158.539892 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -46.395 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -509.807214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.807214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.807214 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.309 local terms energy: -141.819786 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -417.726930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.726930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.726930 (E_RNA) where: Base-Base interactions energy: -271.743 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.055 local terms energy: -145.928593 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -35.956 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: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -446.975290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.975290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.975290 (E_RNA) where: Base-Base interactions energy: -308.144 where: short stacking energy: -120.442 Base-Backbone interact. energy: -0.380 local terms energy: -138.451356 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -398.192078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.192078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.192078 (E_RNA) where: Base-Base interactions energy: -259.337 where: short stacking energy: -106.594 Base-Backbone interact. energy: -0.860 local terms energy: -137.995145 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -26.556 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: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -398.469033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.469033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.469033 (E_RNA) where: Base-Base interactions energy: -270.677 where: short stacking energy: -110.957 Base-Backbone interact. energy: -1.637 local terms energy: -126.155240 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -16.943 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: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -268.444353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.444353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.444353 (E_RNA) where: Base-Base interactions energy: -146.050 where: short stacking energy: -71.879 Base-Backbone interact. energy: 1.514 local terms energy: -123.908658 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -594.846220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.846220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846220 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -178.663 Base-Backbone interact. energy: -0.677 local terms energy: -186.038701 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -593.949665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.949665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.949665 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -191.283 Base-Backbone interact. energy: -0.356 local terms energy: -167.603183 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -567.702018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.702018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.702018 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -167.648 Base-Backbone interact. energy: 0.259 local terms energy: -167.524160 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -47.475 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -572.247153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.247153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.247153 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -177.545 Base-Backbone interact. energy: -0.194 local terms energy: -165.071511 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -522.708833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.708833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.708833 (E_RNA) where: Base-Base interactions energy: -368.711 where: short stacking energy: -155.118 Base-Backbone interact. energy: 0.336 local terms energy: -154.333096 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -453.333432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.333432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.333432 (E_RNA) where: Base-Base interactions energy: -313.032 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.107 local terms energy: -140.195134 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -420.125872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.125872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.125872 (E_RNA) where: Base-Base interactions energy: -278.340 where: short stacking energy: -120.891 Base-Backbone interact. energy: -0.380 local terms energy: -141.406740 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -413.634928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.634928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.634928 (E_RNA) where: Base-Base interactions energy: -286.098 where: short stacking energy: -123.957 Base-Backbone interact. energy: -0.193 local terms energy: -127.343351 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -388.494885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.494885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.494885 (E_RNA) where: Base-Base interactions energy: -247.105 where: short stacking energy: -111.032 Base-Backbone interact. energy: -0.793 local terms energy: -140.597192 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -25.025 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: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -269.847819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.847819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.847819 (E_RNA) where: Base-Base interactions energy: -159.173 where: short stacking energy: -77.527 Base-Backbone interact. energy: 1.823 local terms energy: -112.498192 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -14.891 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: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -589.432645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.432645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432645 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -172.079 Base-Backbone interact. energy: -0.001 local terms energy: -180.960557 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -604.407544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.407544 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -185.465 Base-Backbone interact. energy: -0.446 local terms energy: -180.921652 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -577.607243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.607243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607243 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -178.123 Base-Backbone interact. energy: -0.809 local terms energy: -170.813239 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -540.978393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.978393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.978393 (E_RNA) where: Base-Base interactions energy: -381.429 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.712 local terms energy: -158.837334 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -508.067304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.067304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.067304 (E_RNA) where: Base-Base interactions energy: -359.005 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.963 local terms energy: -148.099201 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -31.338 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: 306 Temperature: 1.150000 Total energy: -421.516507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.516507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.516507 (E_RNA) where: Base-Base interactions energy: -289.312 where: short stacking energy: -126.869 Base-Backbone interact. energy: -0.183 local terms energy: -132.020933 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -418.324487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.324487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.324487 (E_RNA) where: Base-Base interactions energy: -284.760 where: short stacking energy: -128.258 Base-Backbone interact. energy: -0.124 local terms energy: -133.440205 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -30.791 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: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -399.280985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.280985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.280985 (E_RNA) where: Base-Base interactions energy: -271.570 where: short stacking energy: -125.000 Base-Backbone interact. energy: -0.459 local terms energy: -127.251886 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -369.421042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.421042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.421042 (E_RNA) where: Base-Base interactions energy: -254.720 where: short stacking energy: -114.236 Base-Backbone interact. energy: -0.346 local terms energy: -114.354914 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -18.722 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: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -334.592219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.592219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.592219 (E_RNA) where: Base-Base interactions energy: -233.581 where: short stacking energy: -94.052 Base-Backbone interact. energy: 1.176 local terms energy: -102.187496 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -595.895747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895747 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -184.203 Base-Backbone interact. energy: -0.447 local terms energy: -182.367778 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -55.337 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -593.665001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.665001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.665001 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -177.634 Base-Backbone interact. energy: -1.288 local terms energy: -173.157376 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -50.487 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -582.288145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.288145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.288145 (E_RNA) where: Base-Base interactions energy: -403.058 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.566 local terms energy: -178.664385 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.826 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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -554.373261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.373261 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -177.975 Base-Backbone interact. energy: -0.615 local terms energy: -159.518468 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -502.238936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.238936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.238936 (E_RNA) where: Base-Base interactions energy: -333.469 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.266 local terms energy: -168.503603 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -471.722061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.722061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.722061 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -138.771 Base-Backbone interact. energy: -1.787 local terms energy: -130.905372 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -397.087827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.087827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.087827 (E_RNA) where: Base-Base interactions energy: -264.816 where: short stacking energy: -125.490 Base-Backbone interact. energy: 0.046 local terms energy: -132.317663 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -32.577 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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -395.765104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.765104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.765104 (E_RNA) where: Base-Base interactions energy: -262.018 where: short stacking energy: -112.580 Base-Backbone interact. energy: -0.364 local terms energy: -133.383639 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -338.944482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.944482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.944482 (E_RNA) where: Base-Base interactions energy: -225.943 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.202 local terms energy: -112.799788 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -14.714 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: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -337.371600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.371600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.371600 (E_RNA) where: Base-Base interactions energy: -217.465 where: short stacking energy: -100.398 Base-Backbone interact. energy: 0.068 local terms energy: -119.974410 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -589.405602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.405602 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -177.546 Base-Backbone interact. energy: -0.091 local terms energy: -186.650463 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -54.126 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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -592.020776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.020776 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -177.308 Base-Backbone interact. energy: -0.479 local terms energy: -167.529301 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -581.422478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.422478 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -180.885 Base-Backbone interact. energy: -0.302 local terms energy: -168.168821 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -558.147012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.147012 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -179.060 Base-Backbone interact. energy: 0.342 local terms energy: -163.901120 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -501.569007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.569007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.569007 (E_RNA) where: Base-Base interactions energy: -344.844 where: short stacking energy: -160.877 Base-Backbone interact. energy: -1.058 local terms energy: -155.667236 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -498.572835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.572835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.572835 (E_RNA) where: Base-Base interactions energy: -337.371 where: short stacking energy: -147.144 Base-Backbone interact. energy: -0.120 local terms energy: -161.081531 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -430.784377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.784377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.784377 (E_RNA) where: Base-Base interactions energy: -294.288 where: short stacking energy: -142.757 Base-Backbone interact. energy: -0.589 local terms energy: -135.907382 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -408.151359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.151359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.151359 (E_RNA) where: Base-Base interactions energy: -283.360 where: short stacking energy: -119.384 Base-Backbone interact. energy: 1.911 local terms energy: -126.702438 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -391.950814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.950814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.950814 (E_RNA) where: Base-Base interactions energy: -255.511 where: short stacking energy: -116.724 Base-Backbone interact. energy: -0.512 local terms energy: -135.927096 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -355.028803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.028803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.028803 (E_RNA) where: Base-Base interactions energy: -236.557 where: short stacking energy: -110.764 Base-Backbone interact. energy: 1.012 local terms energy: -119.483131 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -22.213 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: 309 Temperature: 0.900000 Total energy: -595.063317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.063317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.063317 (E_RNA) where: Base-Base interactions energy: -410.174 where: short stacking energy: -187.216 Base-Backbone interact. energy: -0.007 local terms energy: -184.882920 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -54.747 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -598.047778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.047778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047778 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -176.242 Base-Backbone interact. energy: -1.545 local terms energy: -178.488760 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -588.481508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.481508 (E_RNA) where: Base-Base interactions energy: -408.805 where: short stacking energy: -176.495 Base-Backbone interact. energy: -0.758 local terms energy: -178.918704 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -22.634 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -564.525036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.525036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.525036 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -176.842 Base-Backbone interact. energy: -0.356 local terms energy: -157.229562 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -24.974 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: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -501.995129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.995129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.995129 (E_RNA) where: Base-Base interactions energy: -333.035 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.314 local terms energy: -168.645524 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -45.677 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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -433.729728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.729728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.729728 (E_RNA) where: Base-Base interactions energy: -292.726 where: short stacking energy: -134.317 Base-Backbone interact. energy: -1.729 local terms energy: -139.274394 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.570 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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -443.067877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.067877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.067877 (E_RNA) where: Base-Base interactions energy: -315.517 where: short stacking energy: -134.352 Base-Backbone interact. energy: 1.658 local terms energy: -129.209118 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -390.494131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.494131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.494131 (E_RNA) where: Base-Base interactions energy: -270.094 where: short stacking energy: -135.745 Base-Backbone interact. energy: 0.162 local terms energy: -120.561923 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -25.477 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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -417.103030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.103030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.103030 (E_RNA) where: Base-Base interactions energy: -285.072 where: short stacking energy: -123.201 Base-Backbone interact. energy: -0.421 local terms energy: -131.610084 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -32.869 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: 309 Temperature: 1.350000 Total energy: -365.812614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.812614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.812614 (E_RNA) where: Base-Base interactions energy: -245.144 where: short stacking energy: -106.613 Base-Backbone interact. energy: 0.351 local terms energy: -121.019113 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -602.479327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.479327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.479327 (E_RNA) where: Base-Base interactions energy: -427.789 where: short stacking energy: -186.412 Base-Backbone interact. energy: -0.456 local terms energy: -174.233935 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -578.705150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705150 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -180.582 Base-Backbone interact. energy: -0.010 local terms energy: -160.159093 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -589.381003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.381003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381003 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -184.381 Base-Backbone interact. energy: -0.084 local terms energy: -173.950689 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -568.825026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.825026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.825026 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -174.989 Base-Backbone interact. energy: 0.311 local terms energy: -173.518900 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -486.058362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.058362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.058362 (E_RNA) where: Base-Base interactions energy: -333.563 where: short stacking energy: -151.063 Base-Backbone interact. energy: -0.305 local terms energy: -152.190092 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -415.339849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.339849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.339849 (E_RNA) where: Base-Base interactions energy: -279.263 where: short stacking energy: -139.978 Base-Backbone interact. energy: -0.129 local terms energy: -135.947857 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -466.188147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.188147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.188147 (E_RNA) where: Base-Base interactions energy: -343.650 where: short stacking energy: -142.654 Base-Backbone interact. energy: 1.249 local terms energy: -123.787803 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -387.694711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.694711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.694711 (E_RNA) where: Base-Base interactions energy: -256.634 where: short stacking energy: -119.686 Base-Backbone interact. energy: -1.464 local terms energy: -129.596700 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -368.872751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.872751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.872751 (E_RNA) where: Base-Base interactions energy: -243.149 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.948 local terms energy: -124.775498 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -402.055894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.055894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.055894 (E_RNA) where: Base-Base interactions energy: -283.185 where: short stacking energy: -115.880 Base-Backbone interact. energy: -1.281 local terms energy: -117.589454 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -581.953481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.953481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.953481 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -177.614 Base-Backbone interact. energy: -0.050 local terms energy: -172.282897 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -19.747 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: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -596.407718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.407718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.407718 (E_RNA) where: Base-Base interactions energy: -423.444 where: short stacking energy: -190.217 Base-Backbone interact. energy: -0.249 local terms energy: -172.714817 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -587.003518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.003518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003518 (E_RNA) where: Base-Base interactions energy: -408.308 where: short stacking energy: -181.941 Base-Backbone interact. energy: -0.547 local terms energy: -178.148649 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -53.261 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: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -561.973700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.973700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.973700 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.077 local terms energy: -163.738807 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.038 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -508.645296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.645296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.645296 (E_RNA) where: Base-Base interactions energy: -349.839 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.784 local terms energy: -158.022987 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -460.020414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.020414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.020414 (E_RNA) where: Base-Base interactions energy: -320.042 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.558 local terms energy: -139.420901 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -402.701281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.701281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.701281 (E_RNA) where: Base-Base interactions energy: -283.835 where: short stacking energy: -123.092 Base-Backbone interact. energy: -0.160 local terms energy: -118.705630 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -371.771333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.771333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.771333 (E_RNA) where: Base-Base interactions energy: -240.211 where: short stacking energy: -100.259 Base-Backbone interact. energy: 1.587 local terms energy: -133.147512 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -394.581143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.581143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.581143 (E_RNA) where: Base-Base interactions energy: -281.514 where: short stacking energy: -121.878 Base-Backbone interact. energy: -0.887 local terms energy: -112.180202 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -374.504152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.504152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.504152 (E_RNA) where: Base-Base interactions energy: -260.764 where: short stacking energy: -111.780 Base-Backbone interact. energy: 1.134 local terms energy: -114.873994 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -599.030060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.030060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.030060 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -190.563 Base-Backbone interact. energy: -0.604 local terms energy: -173.443315 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -585.400723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.400723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.400723 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -176.296 Base-Backbone interact. energy: 0.069 local terms energy: -169.894159 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -46.974 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -580.775986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.775986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.775986 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.312 local terms energy: -168.722852 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -552.294470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.294470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.294470 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.314 local terms energy: -160.767649 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -42.908 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -507.753767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.753767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.753767 (E_RNA) where: Base-Base interactions energy: -362.465 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.438 local terms energy: -144.850525 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -36.133 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: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -487.148977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.148977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.148977 (E_RNA) where: Base-Base interactions energy: -320.415 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.101 local terms energy: -166.632689 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -41.573 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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -377.349736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.349736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.349736 (E_RNA) where: Base-Base interactions energy: -259.482 where: short stacking energy: -124.025 Base-Backbone interact. energy: 0.016 local terms energy: -117.883987 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -11.670 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: 312 Temperature: 1.250000 Total energy: -446.350294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.350294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.350294 (E_RNA) where: Base-Base interactions energy: -315.613 where: short stacking energy: -132.780 Base-Backbone interact. energy: 0.052 local terms energy: -130.789801 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -384.060772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.060772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.060772 (E_RNA) where: Base-Base interactions energy: -260.127 where: short stacking energy: -106.425 Base-Backbone interact. energy: -0.416 local terms energy: -123.517505 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -397.036567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.036567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.036567 (E_RNA) where: Base-Base interactions energy: -267.683 where: short stacking energy: -123.923 Base-Backbone interact. energy: -0.328 local terms energy: -129.025276 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -32.410 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: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -601.596484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.596484 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -179.215 Base-Backbone interact. energy: -0.553 local terms energy: -179.192364 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -587.915766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.915766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.915766 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -178.619 Base-Backbone interact. energy: -0.708 local terms energy: -174.447828 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -579.225995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.225995 (E_RNA) where: Base-Base interactions energy: -410.940 where: short stacking energy: -181.236 Base-Backbone interact. energy: -0.745 local terms energy: -167.540502 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -53.149 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -564.059967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.059967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.059967 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -177.015 Base-Backbone interact. energy: -0.116 local terms energy: -158.246549 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -514.667722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.667722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.667722 (E_RNA) where: Base-Base interactions energy: -361.090 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.234 local terms energy: -153.342985 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -484.706247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.706247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.706247 (E_RNA) where: Base-Base interactions energy: -337.243 where: short stacking energy: -151.368 Base-Backbone interact. energy: -1.024 local terms energy: -146.440130 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -417.136678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.136678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.136678 (E_RNA) where: Base-Base interactions energy: -283.241 where: short stacking energy: -123.889 Base-Backbone interact. energy: 0.453 local terms energy: -134.348556 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -437.858456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.858456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.858456 (E_RNA) where: Base-Base interactions energy: -306.443 where: short stacking energy: -129.561 Base-Backbone interact. energy: -0.721 local terms energy: -130.694654 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -381.632113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.632113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.632113 (E_RNA) where: Base-Base interactions energy: -248.752 where: short stacking energy: -124.110 Base-Backbone interact. energy: 0.981 local terms energy: -133.861039 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -25.206 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -380.665313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.665313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.665313 (E_RNA) where: Base-Base interactions energy: -251.882 where: short stacking energy: -113.369 Base-Backbone interact. energy: -0.572 local terms energy: -128.211320 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -20.172 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: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -601.157515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.157515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.157515 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -181.829 Base-Backbone interact. energy: -0.484 local terms energy: -182.654991 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -53.815 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -588.822973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.822973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822973 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -181.420 Base-Backbone interact. energy: 3.398 local terms energy: -175.713770 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -577.904649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.904649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.904649 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.041 local terms energy: -166.929539 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -549.790531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.790531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.790531 (E_RNA) where: Base-Base interactions energy: -389.315 where: short stacking energy: -178.279 Base-Backbone interact. energy: -0.586 local terms energy: -159.889281 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -45.890 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -501.182714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.182714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.182714 (E_RNA) where: Base-Base interactions energy: -350.410 where: short stacking energy: -148.575 Base-Backbone interact. energy: -0.473 local terms energy: -150.300291 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -507.307949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.307949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.307949 (E_RNA) where: Base-Base interactions energy: -346.855 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.033 local terms energy: -160.419994 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -42.942 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -429.286809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.286809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.286809 (E_RNA) where: Base-Base interactions energy: -301.544 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.147 local terms energy: -127.595913 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -401.214220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.214220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.214220 (E_RNA) where: Base-Base interactions energy: -279.954 where: short stacking energy: -109.684 Base-Backbone interact. energy: -0.239 local terms energy: -121.021165 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -23.573 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: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -355.207615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.207615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.207615 (E_RNA) where: Base-Base interactions energy: -231.395 where: short stacking energy: -119.791 Base-Backbone interact. energy: -0.138 local terms energy: -123.675026 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -12.624 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: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -332.349471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.349471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.349471 (E_RNA) where: Base-Base interactions energy: -216.717 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.348 local terms energy: -115.285122 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -602.379437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.379437 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -173.976 Base-Backbone interact. energy: -0.932 local terms energy: -179.149448 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.980 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: 315 Temperature: 0.950000 Total energy: -591.452513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.452513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.452513 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -188.660 Base-Backbone interact. energy: -0.290 local terms energy: -173.054566 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -578.932933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.932933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.932933 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.550 local terms energy: -165.623328 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -46.993 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: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -553.730597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.730597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.730597 (E_RNA) where: Base-Base interactions energy: -384.251 where: short stacking energy: -167.816 Base-Backbone interact. energy: -1.096 local terms energy: -168.384036 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -514.655593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.655593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.655593 (E_RNA) where: Base-Base interactions energy: -348.709 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.927 local terms energy: -165.019445 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -490.830269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.830269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.830269 (E_RNA) where: Base-Base interactions energy: -351.021 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.364 local terms energy: -139.445545 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -37.939 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: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -441.119512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.119512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.119512 (E_RNA) where: Base-Base interactions energy: -300.713 where: short stacking energy: -122.609 Base-Backbone interact. energy: -0.929 local terms energy: -139.477840 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -377.933098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.933098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.933098 (E_RNA) where: Base-Base interactions energy: -234.011 where: short stacking energy: -108.900 Base-Backbone interact. energy: -0.549 local terms energy: -143.373357 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -347.674665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.674665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.674665 (E_RNA) where: Base-Base interactions energy: -230.125 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.862 local terms energy: -116.687841 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -358.685978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.685978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.685978 (E_RNA) where: Base-Base interactions energy: -241.675 where: short stacking energy: -111.354 Base-Backbone interact. energy: -0.517 local terms energy: -116.494540 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -17.886 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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -601.397876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.397876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.397876 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -185.248 Base-Backbone interact. energy: -1.034 local terms energy: -177.307764 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -576.364550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.364550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.364550 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -181.509 Base-Backbone interact. energy: -0.022 local terms energy: -175.669379 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -53.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -586.522736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.522736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.522736 (E_RNA) where: Base-Base interactions energy: -405.880 where: short stacking energy: -175.593 Base-Backbone interact. energy: 0.010 local terms energy: -180.652813 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -29.673 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: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -558.297010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.297010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.297010 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -177.231 Base-Backbone interact. energy: -0.190 local terms energy: -171.385569 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -47.424 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: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -500.493707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.493707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.493707 (E_RNA) where: Base-Base interactions energy: -345.824 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.724 local terms energy: -153.945000 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -495.054695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.054695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.054695 (E_RNA) where: Base-Base interactions energy: -346.620 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.847 local terms energy: -147.587457 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -43.541 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -442.728420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.728420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.728420 (E_RNA) where: Base-Base interactions energy: -317.882 where: short stacking energy: -137.437 Base-Backbone interact. energy: -1.181 local terms energy: -123.665698 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -19.730 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -352.750318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.750318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.750318 (E_RNA) where: Base-Base interactions energy: -228.214 where: short stacking energy: -112.563 Base-Backbone interact. energy: -0.081 local terms energy: -124.455810 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -21.250 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -367.316672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.316672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.316672 (E_RNA) where: Base-Base interactions energy: -235.770 where: short stacking energy: -123.871 Base-Backbone interact. energy: 1.135 local terms energy: -132.681634 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -329.289207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.289207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.289207 (E_RNA) where: Base-Base interactions energy: -223.400 where: short stacking energy: -105.934 Base-Backbone interact. energy: 2.638 local terms energy: -108.527297 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -603.098623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.098623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.098623 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -184.512 Base-Backbone interact. energy: 0.232 local terms energy: -180.208918 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -586.204007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.204007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.204007 (E_RNA) where: Base-Base interactions energy: -408.951 where: short stacking energy: -177.033 Base-Backbone interact. energy: -0.394 local terms energy: -176.859354 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -575.255143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255143 (E_RNA) where: Base-Base interactions energy: -401.888 where: short stacking energy: -186.588 Base-Backbone interact. energy: -0.806 local terms energy: -172.561848 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -54.486 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: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -553.377253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.377253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.377253 (E_RNA) where: Base-Base interactions energy: -383.507 where: short stacking energy: -164.624 Base-Backbone interact. energy: 0.423 local terms energy: -170.292426 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -505.515508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.515508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.515508 (E_RNA) where: Base-Base interactions energy: -351.649 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.588 local terms energy: -153.278777 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -476.111530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.111530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.111530 (E_RNA) where: Base-Base interactions energy: -345.285 where: short stacking energy: -142.522 Base-Backbone interact. energy: 0.006 local terms energy: -130.832610 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -470.198565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.198565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.198565 (E_RNA) where: Base-Base interactions energy: -320.693 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.391 local terms energy: -149.114416 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -31.075 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: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -390.839275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.839275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.839275 (E_RNA) where: Base-Base interactions energy: -260.303 where: short stacking energy: -132.158 Base-Backbone interact. energy: 1.543 local terms energy: -132.079515 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -28.895 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: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -333.006271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.006271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.006271 (E_RNA) where: Base-Base interactions energy: -215.080 where: short stacking energy: -102.340 Base-Backbone interact. energy: -1.020 local terms energy: -116.906711 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -365.228323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.228323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228323 (E_RNA) where: Base-Base interactions energy: -240.049 where: short stacking energy: -111.262 Base-Backbone interact. energy: -0.086 local terms energy: -125.093429 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -28.591 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: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -605.954606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.954606 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -186.344 Base-Backbone interact. energy: -0.233 local terms energy: -175.162797 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -589.803619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.803619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803619 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -185.856 Base-Backbone interact. energy: -0.607 local terms energy: -171.620263 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -47.846 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: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -564.227883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.227883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.227883 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -183.686 Base-Backbone interact. energy: 0.312 local terms energy: -172.992293 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -565.678788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.678788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.678788 (E_RNA) where: Base-Base interactions energy: -381.854 where: short stacking energy: -176.206 Base-Backbone interact. energy: -0.525 local terms energy: -183.299403 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -538.073933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.073933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.073933 (E_RNA) where: Base-Base interactions energy: -370.901 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.068 local terms energy: -167.105475 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -42.774 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -461.898113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.898113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.898113 (E_RNA) where: Base-Base interactions energy: -321.714 where: short stacking energy: -135.714 Base-Backbone interact. energy: -0.528 local terms energy: -139.655975 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -457.138175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.138175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.138175 (E_RNA) where: Base-Base interactions energy: -314.401 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.775 local terms energy: -141.962321 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -381.537282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.537282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.537282 (E_RNA) where: Base-Base interactions energy: -257.511 where: short stacking energy: -118.129 Base-Backbone interact. energy: -0.189 local terms energy: -123.837488 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -385.427743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.427743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.427743 (E_RNA) where: Base-Base interactions energy: -269.820 where: short stacking energy: -118.141 Base-Backbone interact. energy: -0.465 local terms energy: -115.142976 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -323.452885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.452885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.452885 (E_RNA) where: Base-Base interactions energy: -215.147 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.194 local terms energy: -108.111216 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -622.352547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.352547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.352547 (E_RNA) where: Base-Base interactions energy: -438.153 where: short stacking energy: -196.741 Base-Backbone interact. energy: 0.249 local terms energy: -184.449253 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -27.211 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -598.260648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260648 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -185.238 Base-Backbone interact. energy: -0.715 local terms energy: -172.669500 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -565.167497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.167497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.167497 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -177.765 Base-Backbone interact. energy: -0.829 local terms energy: -177.170858 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -526.449000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.449000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.449000 (E_RNA) where: Base-Base interactions energy: -374.238 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.706 local terms energy: -151.504854 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -44.118 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: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -559.492190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.492190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.492190 (E_RNA) where: Base-Base interactions energy: -385.965 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.046 local terms energy: -173.481683 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -471.130723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.130723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.130723 (E_RNA) where: Base-Base interactions energy: -342.973 where: short stacking energy: -146.898 Base-Backbone interact. energy: -0.502 local terms energy: -127.656030 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -419.582518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.582518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.582518 (E_RNA) where: Base-Base interactions energy: -273.085 where: short stacking energy: -117.884 Base-Backbone interact. energy: -0.530 local terms energy: -145.967098 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -388.439215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.439215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.439215 (E_RNA) where: Base-Base interactions energy: -252.849 where: short stacking energy: -115.294 Base-Backbone interact. energy: -0.208 local terms energy: -135.381933 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -353.264590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.264590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.264590 (E_RNA) where: Base-Base interactions energy: -230.531 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.004 local terms energy: -122.730157 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -288.915577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.915577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.915577 (E_RNA) where: Base-Base interactions energy: -178.208 where: short stacking energy: -81.202 Base-Backbone interact. energy: -0.596 local terms energy: -110.112007 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -11.976 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: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -601.676913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.676913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.676913 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -183.516 Base-Backbone interact. energy: -0.002 local terms energy: -173.254782 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -592.504365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.504365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.504365 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -190.234 Base-Backbone interact. energy: 0.967 local terms energy: -174.645773 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -568.746981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746981 (E_RNA) where: Base-Base interactions energy: -391.082 where: short stacking energy: -171.157 Base-Backbone interact. energy: -1.609 local terms energy: -176.055274 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -533.258412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.258412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.258412 (E_RNA) where: Base-Base interactions energy: -376.316 where: short stacking energy: -175.602 Base-Backbone interact. energy: -0.609 local terms energy: -156.333977 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -489.729783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.729783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729783 (E_RNA) where: Base-Base interactions energy: -343.277 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.963 local terms energy: -145.489491 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -526.487493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.487493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.487493 (E_RNA) where: Base-Base interactions energy: -373.871 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.998 local terms energy: -151.618910 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -50.053 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -389.604909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.604909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.604909 (E_RNA) where: Base-Base interactions energy: -251.243 where: short stacking energy: -115.347 Base-Backbone interact. energy: -0.476 local terms energy: -137.885967 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -405.191564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.191564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.191564 (E_RNA) where: Base-Base interactions energy: -266.431 where: short stacking energy: -119.141 Base-Backbone interact. energy: -2.238 local terms energy: -136.523298 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -323.149732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.149732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.149732 (E_RNA) where: Base-Base interactions energy: -206.045 where: short stacking energy: -97.293 Base-Backbone interact. energy: -0.220 local terms energy: -116.884782 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -347.898561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.898561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.898561 (E_RNA) where: Base-Base interactions energy: -229.818 where: short stacking energy: -98.061 Base-Backbone interact. energy: -0.468 local terms energy: -117.612091 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -609.064879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.064879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.064879 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -182.435 Base-Backbone interact. energy: -0.483 local terms energy: -184.784992 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -573.109870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.109870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.109870 (E_RNA) where: Base-Base interactions energy: -390.071 where: short stacking energy: -184.935 Base-Backbone interact. energy: -0.405 local terms energy: -182.634603 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -570.236134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.236134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236134 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -171.239 Base-Backbone interact. energy: 1.622 local terms energy: -166.389899 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -24.674 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: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -534.453943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.453943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.453943 (E_RNA) where: Base-Base interactions energy: -365.968 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.617 local terms energy: -167.869636 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -25.339 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: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -489.242243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.242243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.242243 (E_RNA) where: Base-Base interactions energy: -335.417 where: short stacking energy: -147.584 Base-Backbone interact. energy: -1.286 local terms energy: -152.538898 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -509.560954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.560954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.560954 (E_RNA) where: Base-Base interactions energy: -360.004 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.196 local terms energy: -149.361703 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -382.536629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.536629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.536629 (E_RNA) where: Base-Base interactions energy: -254.527 where: short stacking energy: -116.555 Base-Backbone interact. energy: -0.580 local terms energy: -127.429690 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -400.509338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.509338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.509338 (E_RNA) where: Base-Base interactions energy: -259.846 where: short stacking energy: -121.710 Base-Backbone interact. energy: 1.335 local terms energy: -141.998901 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -336.946372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.946372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.946372 (E_RNA) where: Base-Base interactions energy: -226.293 where: short stacking energy: -101.247 Base-Backbone interact. energy: 0.682 local terms energy: -111.334630 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -13.616 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: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -355.863803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.863803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.863803 (E_RNA) where: Base-Base interactions energy: -241.183 where: short stacking energy: -96.224 Base-Backbone interact. energy: 0.407 local terms energy: -115.088084 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -584.300214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300214 (E_RNA) where: Base-Base interactions energy: -413.878 where: short stacking energy: -185.740 Base-Backbone interact. energy: -0.145 local terms energy: -170.277049 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -589.035879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.035879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035879 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -186.074 Base-Backbone interact. energy: -0.001 local terms energy: -181.380319 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -593.434724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434724 (E_RNA) where: Base-Base interactions energy: -418.831 where: short stacking energy: -176.945 Base-Backbone interact. energy: -0.088 local terms energy: -174.515938 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -525.057158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.057158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.057158 (E_RNA) where: Base-Base interactions energy: -373.417 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.437 local terms energy: -151.203120 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -41.724 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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -522.293344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.293344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.293344 (E_RNA) where: Base-Base interactions energy: -373.224 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.508 local terms energy: -148.561308 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -46.612 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -489.585400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.585400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.585400 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.898 local terms energy: -141.598843 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -385.854822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.854822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.854822 (E_RNA) where: Base-Base interactions energy: -265.227 where: short stacking energy: -122.305 Base-Backbone interact. energy: -0.432 local terms energy: -120.196036 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -22.979 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -393.888368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.888368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.888368 (E_RNA) where: Base-Base interactions energy: -264.112 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.351 local terms energy: -129.425834 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -363.451429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.451429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.451429 (E_RNA) where: Base-Base interactions energy: -243.784 where: short stacking energy: -102.862 Base-Backbone interact. energy: -0.602 local terms energy: -119.065453 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -303.512521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.512521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.512521 (E_RNA) where: Base-Base interactions energy: -181.513 where: short stacking energy: -86.078 Base-Backbone interact. energy: -1.238 local terms energy: -120.761531 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -578.965178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.965178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965178 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -180.045 Base-Backbone interact. energy: -1.031 local terms energy: -182.875735 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -50.553 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -597.975556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.975556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975556 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -179.863 Base-Backbone interact. energy: -0.265 local terms energy: -172.358216 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -51.077 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: 323 Temperature: 1.000000 Total energy: -576.556845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.556845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.556845 (E_RNA) where: Base-Base interactions energy: -396.496 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.471 local terms energy: -179.590210 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -556.738328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.738328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738328 (E_RNA) where: Base-Base interactions energy: -374.999 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.336 local terms energy: -181.403887 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -500.466566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.466566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.466566 (E_RNA) where: Base-Base interactions energy: -360.649 where: short stacking energy: -147.340 Base-Backbone interact. energy: 0.163 local terms energy: -139.981110 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -487.304228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.304228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.304228 (E_RNA) where: Base-Base interactions energy: -335.672 where: short stacking energy: -149.031 Base-Backbone interact. energy: 0.326 local terms energy: -151.958339 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -407.655897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.655897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.655897 (E_RNA) where: Base-Base interactions energy: -267.512 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.389 local terms energy: -139.754604 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -400.761694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.761694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.761694 (E_RNA) where: Base-Base interactions energy: -278.412 where: short stacking energy: -117.882 Base-Backbone interact. energy: -1.074 local terms energy: -121.276329 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -22.366 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: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -383.164779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.164779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.164779 (E_RNA) where: Base-Base interactions energy: -248.057 where: short stacking energy: -112.711 Base-Backbone interact. energy: -1.333 local terms energy: -133.774745 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -324.520115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.520115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.520115 (E_RNA) where: Base-Base interactions energy: -208.072 where: short stacking energy: -97.767 Base-Backbone interact. energy: -0.577 local terms energy: -115.871557 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -23.019 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: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -605.446456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.446456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.446456 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -187.176 Base-Backbone interact. energy: -1.002 local terms energy: -181.136476 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -572.365313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.365313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.365313 (E_RNA) where: Base-Base interactions energy: -399.268 where: short stacking energy: -182.712 Base-Backbone interact. energy: -1.073 local terms energy: -172.024791 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -578.126569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.126569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126569 (E_RNA) where: Base-Base interactions energy: -408.947 where: short stacking energy: -177.703 Base-Backbone interact. energy: -0.345 local terms energy: -168.834171 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -579.303696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.303696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.303696 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -179.040 Base-Backbone interact. energy: -0.005 local terms energy: -174.419465 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -26.075 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -527.295758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.295758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.295758 (E_RNA) where: Base-Base interactions energy: -362.873 where: short stacking energy: -158.209 Base-Backbone interact. energy: 0.105 local terms energy: -164.527486 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.173 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: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -492.060885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.060885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.060885 (E_RNA) where: Base-Base interactions energy: -348.114 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.624 local terms energy: -143.322494 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -406.509370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.509370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.509370 (E_RNA) where: Base-Base interactions energy: -276.346 where: short stacking energy: -125.446 Base-Backbone interact. energy: 2.891 local terms energy: -133.054363 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -396.319310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.319310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.319310 (E_RNA) where: Base-Base interactions energy: -253.669 where: short stacking energy: -115.090 Base-Backbone interact. energy: -1.617 local terms energy: -141.034101 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -19.198 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -362.993450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.993450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.993450 (E_RNA) where: Base-Base interactions energy: -241.134 where: short stacking energy: -109.620 Base-Backbone interact. energy: -0.351 local terms energy: -121.508235 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -312.295499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.295499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.295499 (E_RNA) where: Base-Base interactions energy: -187.293 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.295 local terms energy: -124.707398 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -610.539753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.539753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.539753 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -189.033 Base-Backbone interact. energy: -0.444 local terms energy: -179.440540 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -573.206730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.206730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.206730 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -184.389 Base-Backbone interact. energy: -0.386 local terms energy: -159.631716 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -568.343196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.343196 (E_RNA) where: Base-Base interactions energy: -393.117 where: short stacking energy: -177.552 Base-Backbone interact. energy: 1.341 local terms energy: -176.566634 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -577.841749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.841749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.841749 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.764 local terms energy: -177.145544 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -522.496952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.496952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.496952 (E_RNA) where: Base-Base interactions energy: -371.066 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.609 local terms energy: -150.821925 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -497.729914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.729914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.729914 (E_RNA) where: Base-Base interactions energy: -336.119 where: short stacking energy: -150.550 Base-Backbone interact. energy: -1.247 local terms energy: -160.364347 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -424.878463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.878463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.878463 (E_RNA) where: Base-Base interactions energy: -286.345 where: short stacking energy: -136.211 Base-Backbone interact. energy: -0.539 local terms energy: -137.994528 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -371.014238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.014238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.014238 (E_RNA) where: Base-Base interactions energy: -245.637 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.495 local terms energy: -124.882364 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -17.713 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: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -367.572335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.572335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.572335 (E_RNA) where: Base-Base interactions energy: -240.870 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.754 local terms energy: -125.949052 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -22.648 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: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -295.408453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.408453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.408453 (E_RNA) where: Base-Base interactions energy: -180.673 where: short stacking energy: -85.180 Base-Backbone interact. energy: -0.585 local terms energy: -114.150135 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -598.684496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.684496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684496 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -178.930 Base-Backbone interact. energy: -0.386 local terms energy: -177.721249 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -578.671240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.671240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671240 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -176.730 Base-Backbone interact. energy: -0.573 local terms energy: -172.648707 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -588.760957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.760957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760957 (E_RNA) where: Base-Base interactions energy: -423.980 where: short stacking energy: -187.134 Base-Backbone interact. energy: -0.102 local terms energy: -164.679530 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -564.642378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.642378 (E_RNA) where: Base-Base interactions energy: -391.027 where: short stacking energy: -177.164 Base-Backbone interact. energy: -0.106 local terms energy: -173.509613 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -537.563942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.563942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.563942 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.539 local terms energy: -146.168566 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -539.870615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.870615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.870615 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.529 local terms energy: -165.191414 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -46.053 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: 326 Temperature: 1.200000 Total energy: -436.258352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.258352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.258352 (E_RNA) where: Base-Base interactions energy: -306.835 where: short stacking energy: -133.844 Base-Backbone interact. energy: -0.928 local terms energy: -128.494449 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -382.021922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.021922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.021922 (E_RNA) where: Base-Base interactions energy: -250.919 where: short stacking energy: -107.234 Base-Backbone interact. energy: -0.224 local terms energy: -130.879024 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -17.793 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: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -366.577118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.577118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.577118 (E_RNA) where: Base-Base interactions energy: -259.889 where: short stacking energy: -118.700 Base-Backbone interact. energy: -0.463 local terms energy: -106.225371 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -324.924649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.924649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.924649 (E_RNA) where: Base-Base interactions energy: -215.544 where: short stacking energy: -91.277 Base-Backbone interact. energy: -0.385 local terms energy: -108.994901 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -602.143170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.143170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.143170 (E_RNA) where: Base-Base interactions energy: -434.369 where: short stacking energy: -186.081 Base-Backbone interact. energy: -0.716 local terms energy: -167.058425 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -596.819968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.819968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.819968 (E_RNA) where: Base-Base interactions energy: -420.547 where: short stacking energy: -188.459 Base-Backbone interact. energy: -0.178 local terms energy: -176.095169 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -26.724 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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -561.561820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.561820 (E_RNA) where: Base-Base interactions energy: -401.855 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.331 local terms energy: -159.375698 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -545.242513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.242513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.242513 (E_RNA) where: Base-Base interactions energy: -387.168 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.177 local terms energy: -157.897202 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -543.427178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.427178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.427178 (E_RNA) where: Base-Base interactions energy: -379.606 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.186 local terms energy: -163.634929 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -44.662 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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -477.187543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.187543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.187543 (E_RNA) where: Base-Base interactions energy: -334.739 where: short stacking energy: -137.529 Base-Backbone interact. energy: -0.279 local terms energy: -142.169041 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -417.483948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.483948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.483948 (E_RNA) where: Base-Base interactions energy: -279.382 where: short stacking energy: -122.236 Base-Backbone interact. energy: -1.170 local terms energy: -136.931646 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -368.319443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.319443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.319443 (E_RNA) where: Base-Base interactions energy: -247.730 where: short stacking energy: -100.093 Base-Backbone interact. energy: 1.306 local terms energy: -121.895330 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -357.950318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.950318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.950318 (E_RNA) where: Base-Base interactions energy: -237.801 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.438 local terms energy: -119.711827 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -294.851019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.851019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.851019 (E_RNA) where: Base-Base interactions energy: -192.391 where: short stacking energy: -98.774 Base-Backbone interact. energy: 1.162 local terms energy: -103.622251 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -13.019 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: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -597.085816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.085816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085816 (E_RNA) where: Base-Base interactions energy: -415.115 where: short stacking energy: -181.413 Base-Backbone interact. energy: -0.099 local terms energy: -181.872245 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -583.926593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.926593 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.127 local terms energy: -176.818015 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -567.856313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.856313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.856313 (E_RNA) where: Base-Base interactions energy: -403.248 where: short stacking energy: -175.550 Base-Backbone interact. energy: -0.413 local terms energy: -164.195182 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -558.094943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.094943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094943 (E_RNA) where: Base-Base interactions energy: -392.687 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.139 local terms energy: -165.268696 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -548.834816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.834816 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.081 local terms energy: -159.978739 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.653 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: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -520.810226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.810226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.810226 (E_RNA) where: Base-Base interactions energy: -367.012 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.811 local terms energy: -152.987307 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -46.776 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -425.136623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.136623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.136623 (E_RNA) where: Base-Base interactions energy: -282.582 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.251 local terms energy: -142.303655 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.402 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: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -397.878681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.878681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.878681 (E_RNA) where: Base-Base interactions energy: -262.726 where: short stacking energy: -115.639 Base-Backbone interact. energy: -0.132 local terms energy: -135.020931 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -351.306072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.306072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.306072 (E_RNA) where: Base-Base interactions energy: -236.294 where: short stacking energy: -106.390 Base-Backbone interact. energy: 0.963 local terms energy: -115.975514 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -300.723525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.723525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.723525 (E_RNA) where: Base-Base interactions energy: -180.160 where: short stacking energy: -95.403 Base-Backbone interact. energy: -0.147 local terms energy: -120.416710 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -595.959959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.959959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959959 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -181.580 Base-Backbone interact. energy: -0.581 local terms energy: -176.080329 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -576.371890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.371890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.371890 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -180.910 Base-Backbone interact. energy: -0.243 local terms energy: -179.816157 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.732 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: 329 Temperature: 1.000000 Total energy: -581.575148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.575148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575148 (E_RNA) where: Base-Base interactions energy: -410.784 where: short stacking energy: -186.172 Base-Backbone interact. energy: -0.826 local terms energy: -169.964888 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -55.629 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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -573.257843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.257843 (E_RNA) where: Base-Base interactions energy: -408.869 where: short stacking energy: -182.235 Base-Backbone interact. energy: -0.080 local terms energy: -164.309623 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -550.077435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.077435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.077435 (E_RNA) where: Base-Base interactions energy: -394.127 where: short stacking energy: -167.187 Base-Backbone interact. energy: -1.138 local terms energy: -154.812129 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -31.727 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: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -516.576247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.576247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.576247 (E_RNA) where: Base-Base interactions energy: -366.353 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.245 local terms energy: -149.978166 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -433.627247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.627247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.627247 (E_RNA) where: Base-Base interactions energy: -296.973 where: short stacking energy: -137.904 Base-Backbone interact. energy: -0.177 local terms energy: -136.477654 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -384.338183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.338183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.338183 (E_RNA) where: Base-Base interactions energy: -235.454 where: short stacking energy: -103.586 Base-Backbone interact. energy: -0.515 local terms energy: -148.369691 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -347.666964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.666964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.666964 (E_RNA) where: Base-Base interactions energy: -238.128 where: short stacking energy: -106.255 Base-Backbone interact. energy: -0.259 local terms energy: -109.279816 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -324.060426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.060426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.060426 (E_RNA) where: Base-Base interactions energy: -202.722 where: short stacking energy: -82.347 Base-Backbone interact. energy: -2.350 local terms energy: -118.988934 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -598.321474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.321474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.321474 (E_RNA) where: Base-Base interactions energy: -419.196 where: short stacking energy: -189.528 Base-Backbone interact. energy: -0.110 local terms energy: -179.015500 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -567.477002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.477002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.477002 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.070 local terms energy: -157.938851 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -43.718 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: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -588.823345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.823345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.823345 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -182.106 Base-Backbone interact. energy: -0.296 local terms energy: -174.150211 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -564.394161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.394161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394161 (E_RNA) where: Base-Base interactions energy: -401.284 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.695 local terms energy: -162.415356 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -542.015744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.015744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.015744 (E_RNA) where: Base-Base interactions energy: -373.716 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.739 local terms energy: -167.560678 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -20.708 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: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -508.521732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.521732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521732 (E_RNA) where: Base-Base interactions energy: -363.642 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.973 local terms energy: -143.906621 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -387.103303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.103303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.103303 (E_RNA) where: Base-Base interactions energy: -253.280 where: short stacking energy: -115.682 Base-Backbone interact. energy: -0.295 local terms energy: -133.528440 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -416.113872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.113872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.113872 (E_RNA) where: Base-Base interactions energy: -269.599 where: short stacking energy: -120.565 Base-Backbone interact. energy: -1.072 local terms energy: -145.442401 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -370.549738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.549738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.549738 (E_RNA) where: Base-Base interactions energy: -251.102 where: short stacking energy: -113.151 Base-Backbone interact. energy: 0.279 local terms energy: -119.726429 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -28.769 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: 330 Temperature: 1.350000 Total energy: -347.077137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.077137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.077137 (E_RNA) where: Base-Base interactions energy: -233.611 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.654 local terms energy: -112.812063 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -14.548 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: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -597.091911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.091911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.091911 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -181.431 Base-Backbone interact. energy: -0.166 local terms energy: -175.525143 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -595.939929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.939929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.939929 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -179.716 Base-Backbone interact. energy: -0.513 local terms energy: -176.028860 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -563.137563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.137563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.137563 (E_RNA) where: Base-Base interactions energy: -388.056 where: short stacking energy: -165.608 Base-Backbone interact. energy: 0.955 local terms energy: -176.036025 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -23.057 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: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -558.025921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.025921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.025921 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.328 local terms energy: -163.975264 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -549.633438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.633438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.633438 (E_RNA) where: Base-Base interactions energy: -385.230 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.174 local terms energy: -164.229344 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -21.369 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -490.921250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.921250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.921250 (E_RNA) where: Base-Base interactions energy: -328.265 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.555 local terms energy: -162.101061 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -406.275122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.275122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.275122 (E_RNA) where: Base-Base interactions energy: -264.374 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.334 local terms energy: -141.567183 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -426.235893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.235893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.235893 (E_RNA) where: Base-Base interactions energy: -291.632 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.259 local terms energy: -134.345198 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -404.123749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.123749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.123749 (E_RNA) where: Base-Base interactions energy: -270.032 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.333 local terms energy: -133.758090 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -36.253 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -350.457353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.457353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.457353 (E_RNA) where: Base-Base interactions energy: -226.735 where: short stacking energy: -105.167 Base-Backbone interact. energy: 0.226 local terms energy: -123.948604 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -610.029810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.029810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.029810 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -192.091 Base-Backbone interact. energy: -0.011 local terms energy: -181.560473 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -27.491 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: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -597.826722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.826722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.826722 (E_RNA) where: Base-Base interactions energy: -412.913 where: short stacking energy: -175.174 Base-Backbone interact. energy: -0.373 local terms energy: -184.540812 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -561.337803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.337803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.337803 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.423 local terms energy: -170.929434 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -549.504978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.504978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.504978 (E_RNA) where: Base-Base interactions energy: -392.504 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.193 local terms energy: -156.807631 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -520.478042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.478042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.478042 (E_RNA) where: Base-Base interactions energy: -356.743 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.010 local terms energy: -163.725163 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -46.591 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: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -521.253514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.253514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.253514 (E_RNA) where: Base-Base interactions energy: -360.343 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.830 local terms energy: -160.081011 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -18.561 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: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -433.945309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.945309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.945309 (E_RNA) where: Base-Base interactions energy: -293.719 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.512 local terms energy: -139.714582 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -26.304 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -369.086632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.086632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.086632 (E_RNA) where: Base-Base interactions energy: -245.150 where: short stacking energy: -108.632 Base-Backbone interact. energy: -0.299 local terms energy: -123.637865 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -21.053 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: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -385.142678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.142678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.142678 (E_RNA) where: Base-Base interactions energy: -250.824 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.265 local terms energy: -134.054087 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -371.614613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.614613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.614613 (E_RNA) where: Base-Base interactions energy: -243.740 where: short stacking energy: -115.351 Base-Backbone interact. energy: -0.669 local terms energy: -127.205511 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -20.637 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: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -604.228664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.228664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.228664 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -192.980 Base-Backbone interact. energy: 0.241 local terms energy: -184.887881 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -54.903 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: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -581.112377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.112377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.112377 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -177.589 Base-Backbone interact. energy: -0.372 local terms energy: -180.022782 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -583.618956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.618956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.618956 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -175.986 Base-Backbone interact. energy: -0.302 local terms energy: -169.243215 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -543.941894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.941894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.941894 (E_RNA) where: Base-Base interactions energy: -382.210 where: short stacking energy: -153.856 Base-Backbone interact. energy: -0.394 local terms energy: -161.338251 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -21.655 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: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -545.669446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.669446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.669446 (E_RNA) where: Base-Base interactions energy: -381.064 where: short stacking energy: -164.575 Base-Backbone interact. energy: 0.046 local terms energy: -164.651137 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -44.472 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: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -547.279693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.279693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.279693 (E_RNA) where: Base-Base interactions energy: -372.504 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.077 local terms energy: -174.699281 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -24.451 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: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -427.398436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.398436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.398436 (E_RNA) where: Base-Base interactions energy: -287.538 where: short stacking energy: -135.064 Base-Backbone interact. energy: -0.204 local terms energy: -139.656658 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -350.017431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.017431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.017431 (E_RNA) where: Base-Base interactions energy: -229.011 where: short stacking energy: -114.861 Base-Backbone interact. energy: 2.208 local terms energy: -123.214458 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -19.758 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: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -369.662800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.662800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.662800 (E_RNA) where: Base-Base interactions energy: -249.818 where: short stacking energy: -115.338 Base-Backbone interact. energy: -0.714 local terms energy: -119.131093 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -26.237 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: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -341.409893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.409893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.409893 (E_RNA) where: Base-Base interactions energy: -220.644 where: short stacking energy: -105.158 Base-Backbone interact. energy: -0.294 local terms energy: -120.471557 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -599.842569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.842569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.842569 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -182.888 Base-Backbone interact. energy: -0.434 local terms energy: -183.259708 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -595.058267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.058267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.058267 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -189.671 Base-Backbone interact. energy: -0.005 local terms energy: -176.920865 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -26.883 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: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -581.470164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.470164 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -178.569 Base-Backbone interact. energy: -0.238 local terms energy: -173.515749 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -45.547 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -547.704398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.704398 (E_RNA) where: Base-Base interactions energy: -385.525 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.159 local terms energy: -162.019966 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -545.043911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.043911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.043911 (E_RNA) where: Base-Base interactions energy: -387.035 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.381 local terms energy: -157.627731 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -558.519384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.519384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.519384 (E_RNA) where: Base-Base interactions energy: -392.383 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.430 local terms energy: -165.706329 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -427.709232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.709232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.709232 (E_RNA) where: Base-Base interactions energy: -285.370 where: short stacking energy: -124.685 Base-Backbone interact. energy: -0.895 local terms energy: -141.443525 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -375.332763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.332763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.332763 (E_RNA) where: Base-Base interactions energy: -252.293 where: short stacking energy: -120.646 Base-Backbone interact. energy: 0.792 local terms energy: -123.831564 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -23.260 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: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -432.748540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.748540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.748540 (E_RNA) where: Base-Base interactions energy: -317.451 where: short stacking energy: -127.816 Base-Backbone interact. energy: -1.804 local terms energy: -113.493587 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -23.513 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: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -338.745578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.745578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.745578 (E_RNA) where: Base-Base interactions energy: -238.532 where: short stacking energy: -94.250 Base-Backbone interact. energy: -0.590 local terms energy: -99.623610 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -22.524 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -595.982881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.982881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982881 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -182.805 Base-Backbone interact. energy: -0.254 local terms energy: -178.486710 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -597.400609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.400609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.400609 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -176.527 Base-Backbone interact. energy: -0.618 local terms energy: -179.689717 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -50.267 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -576.497487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497487 (E_RNA) where: Base-Base interactions energy: -408.084 where: short stacking energy: -182.434 Base-Backbone interact. energy: 0.138 local terms energy: -168.552218 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -50.680 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -539.737708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.737708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.737708 (E_RNA) where: Base-Base interactions energy: -361.992 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.614 local terms energy: -177.132071 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -44.814 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: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -548.554154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.554154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.554154 (E_RNA) where: Base-Base interactions energy: -392.678 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.181 local terms energy: -155.695740 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -530.842545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.842545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.842545 (E_RNA) where: Base-Base interactions energy: -365.391 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.650 local terms energy: -164.802313 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -397.439093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.439093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.439093 (E_RNA) where: Base-Base interactions energy: -272.859 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.398 local terms energy: -124.181628 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -19.249 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: 335 Temperature: 1.250000 Total energy: -452.613851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.613851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.613851 (E_RNA) where: Base-Base interactions energy: -303.556 where: short stacking energy: -121.045 Base-Backbone interact. energy: -0.392 local terms energy: -148.665869 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -362.941418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.941418 (E_RNA) where: Base-Base interactions energy: -227.982 where: short stacking energy: -107.193 Base-Backbone interact. energy: -1.410 local terms energy: -133.549629 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -346.044532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.044532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.044532 (E_RNA) where: Base-Base interactions energy: -217.527 where: short stacking energy: -92.041 Base-Backbone interact. energy: -0.925 local terms energy: -127.592172 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -22.704 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: 336 Temperature: 0.900000 Total energy: -595.626939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.626939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.626939 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -190.549 Base-Backbone interact. energy: -0.560 local terms energy: -176.966525 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -52.327 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -591.171430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.171430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.171430 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -181.481 Base-Backbone interact. energy: -0.641 local terms energy: -173.702924 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -569.204450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204450 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -179.225 Base-Backbone interact. energy: -0.470 local terms energy: -155.299923 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -512.853876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.853876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.853876 (E_RNA) where: Base-Base interactions energy: -353.778 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.415 local terms energy: -158.660228 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -45.124 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: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -541.834319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.834319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.834319 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.019 local terms energy: -150.812343 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -512.908547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.908547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.908547 (E_RNA) where: Base-Base interactions energy: -365.045 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.488 local terms energy: -147.375418 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -459.350164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.350164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.350164 (E_RNA) where: Base-Base interactions energy: -326.665 where: short stacking energy: -139.205 Base-Backbone interact. energy: -0.448 local terms energy: -132.237250 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -17.414 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: 336 Temperature: 1.250000 Total energy: -402.181387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.181387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.181387 (E_RNA) where: Base-Base interactions energy: -258.801 where: short stacking energy: -121.232 Base-Backbone interact. energy: 0.563 local terms energy: -143.943644 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -402.413859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.413859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.413859 (E_RNA) where: Base-Base interactions energy: -271.559 where: short stacking energy: -144.561 Base-Backbone interact. energy: 0.175 local terms energy: -131.029747 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -20.974 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -347.513644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.513644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.513644 (E_RNA) where: Base-Base interactions energy: -238.968 where: short stacking energy: -94.913 Base-Backbone interact. energy: 0.196 local terms energy: -108.741677 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -592.953070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953070 (E_RNA) where: Base-Base interactions energy: -412.448 where: short stacking energy: -180.043 Base-Backbone interact. energy: -0.608 local terms energy: -179.896684 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -23.730 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: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -594.469843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.469843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469843 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -183.312 Base-Backbone interact. energy: -0.619 local terms energy: -184.631679 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -27.507 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: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -569.186270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186270 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.339 local terms energy: -160.636723 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -571.543613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.543613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.543613 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -180.986 Base-Backbone interact. energy: -0.846 local terms energy: -154.551220 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -530.314039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.314039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.314039 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.659 local terms energy: -173.520436 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -460.202878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.202878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.202878 (E_RNA) where: Base-Base interactions energy: -326.322 where: short stacking energy: -136.356 Base-Backbone interact. energy: -0.359 local terms energy: -133.521332 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -516.153813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.153813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.153813 (E_RNA) where: Base-Base interactions energy: -374.240 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.261 local terms energy: -141.652474 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -428.640019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.640019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.640019 (E_RNA) where: Base-Base interactions energy: -310.079 where: short stacking energy: -144.321 Base-Backbone interact. energy: -0.635 local terms energy: -117.926127 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -37.275 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: 337 Temperature: 1.300000 Total energy: -379.075877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.075877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.075877 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -119.083 Base-Backbone interact. energy: 3.906 local terms energy: -124.276087 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -19.310 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -339.060435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.060435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.060435 (E_RNA) where: Base-Base interactions energy: -217.622 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.203 local terms energy: -121.235582 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -596.280734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.280734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.280734 (E_RNA) where: Base-Base interactions energy: -414.728 where: short stacking energy: -184.219 Base-Backbone interact. energy: 1.579 local terms energy: -183.131115 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -583.971723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.971723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971723 (E_RNA) where: Base-Base interactions energy: -409.498 where: short stacking energy: -177.401 Base-Backbone interact. energy: -0.157 local terms energy: -174.317043 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -580.486050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.486050 (E_RNA) where: Base-Base interactions energy: -407.887 where: short stacking energy: -183.126 Base-Backbone interact. energy: -0.043 local terms energy: -172.555684 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -572.026586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026586 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -177.503 Base-Backbone interact. energy: -0.652 local terms energy: -172.882439 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -516.564562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.564562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.564562 (E_RNA) where: Base-Base interactions energy: -349.225 where: short stacking energy: -152.658 Base-Backbone interact. energy: 0.023 local terms energy: -167.361884 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -480.344161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.344161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.344161 (E_RNA) where: Base-Base interactions energy: -329.567 where: short stacking energy: -140.698 Base-Backbone interact. energy: -1.286 local terms energy: -149.491658 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -505.759126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.759126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.759126 (E_RNA) where: Base-Base interactions energy: -356.461 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.375 local terms energy: -148.922705 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -28.250 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: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -455.907100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.907100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.907100 (E_RNA) where: Base-Base interactions energy: -315.357 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.414 local terms energy: -140.135458 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -339.153573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.153573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.153573 (E_RNA) where: Base-Base interactions energy: -221.311 where: short stacking energy: -96.575 Base-Backbone interact. energy: -0.515 local terms energy: -117.326999 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -14.874 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -348.205292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.205292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.205292 (E_RNA) where: Base-Base interactions energy: -242.049 where: short stacking energy: -109.136 Base-Backbone interact. energy: -0.232 local terms energy: -105.923683 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -600.983368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.983368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.983368 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -183.313 Base-Backbone interact. energy: -0.373 local terms energy: -182.155721 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -49.620 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -582.450939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.450939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.450939 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -179.448 Base-Backbone interact. energy: -0.752 local terms energy: -176.716290 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -582.063037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.063037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.063037 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -174.214 Base-Backbone interact. energy: 0.145 local terms energy: -166.338674 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -543.063390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.063390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.063390 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.065 local terms energy: -158.221478 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -559.533429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.533429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.533429 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.053 local terms energy: -160.107450 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -506.024598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.024598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.024598 (E_RNA) where: Base-Base interactions energy: -349.117 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.011 local terms energy: -156.897023 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -461.393824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.393824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.393824 (E_RNA) where: Base-Base interactions energy: -317.544 where: short stacking energy: -135.549 Base-Backbone interact. energy: -1.741 local terms energy: -142.108431 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -451.723569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.723569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.723569 (E_RNA) where: Base-Base interactions energy: -304.189 where: short stacking energy: -142.005 Base-Backbone interact. energy: 0.446 local terms energy: -147.981036 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -359.133034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.133034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.133034 (E_RNA) where: Base-Base interactions energy: -225.410 where: short stacking energy: -104.825 Base-Backbone interact. energy: 0.341 local terms energy: -134.064301 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -22.005 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: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -371.462317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.462317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.462317 (E_RNA) where: Base-Base interactions energy: -233.419 where: short stacking energy: -113.118 Base-Backbone interact. energy: 0.264 local terms energy: -138.307536 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -586.101884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.101884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.101884 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.380 local terms energy: -170.029892 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -593.498255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.498255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.498255 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -181.862 Base-Backbone interact. energy: -0.936 local terms energy: -174.159962 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -589.346780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.346780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346780 (E_RNA) where: Base-Base interactions energy: -420.492 where: short stacking energy: -189.777 Base-Backbone interact. energy: -0.138 local terms energy: -168.717445 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -539.107166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.107166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.107166 (E_RNA) where: Base-Base interactions energy: -377.113 where: short stacking energy: -167.051 Base-Backbone interact. energy: 0.489 local terms energy: -162.483703 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -554.686066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.686066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.686066 (E_RNA) where: Base-Base interactions energy: -390.430 where: short stacking energy: -169.402 Base-Backbone interact. energy: -1.373 local terms energy: -162.882248 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -26.588 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -479.209456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.209456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.209456 (E_RNA) where: Base-Base interactions energy: -322.941 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.142 local terms energy: -156.126522 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -455.514792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.514792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.514792 (E_RNA) where: Base-Base interactions energy: -304.501 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.334 local terms energy: -150.679369 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -440.993114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.993114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.993114 (E_RNA) where: Base-Base interactions energy: -292.712 where: short stacking energy: -129.992 Base-Backbone interact. energy: -1.182 local terms energy: -147.099184 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -370.722263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.722263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.722263 (E_RNA) where: Base-Base interactions energy: -237.659 where: short stacking energy: -112.291 Base-Backbone interact. energy: -0.564 local terms energy: -132.499198 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -26.950 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: 340 Temperature: 1.350000 Total energy: -369.060927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.060927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.060927 (E_RNA) where: Base-Base interactions energy: -243.350 where: short stacking energy: -113.272 Base-Backbone interact. energy: -0.216 local terms energy: -125.494926 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -23.441 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: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -585.053818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.053818 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -184.424 Base-Backbone interact. energy: -0.803 local terms energy: -167.538823 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -25.062 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: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -597.597176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.597176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.597176 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -180.492 Base-Backbone interact. energy: -0.752 local terms energy: -180.712667 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -575.505613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505613 (E_RNA) where: Base-Base interactions energy: -404.782 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.191 local terms energy: -170.532167 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.391 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -563.977936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977936 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -160.370 Base-Backbone interact. energy: -1.456 local terms energy: -164.839894 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -544.910391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.910391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.910391 (E_RNA) where: Base-Base interactions energy: -376.699 where: short stacking energy: -174.563 Base-Backbone interact. energy: -1.809 local terms energy: -166.402764 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -50.587 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: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -477.949070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.949070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.949070 (E_RNA) where: Base-Base interactions energy: -317.429 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.299 local terms energy: -160.220800 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -463.588684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.588684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.588684 (E_RNA) where: Base-Base interactions energy: -326.836 where: short stacking energy: -142.842 Base-Backbone interact. energy: -1.060 local terms energy: -135.692330 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -453.844971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.844971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.844971 (E_RNA) where: Base-Base interactions energy: -326.312 where: short stacking energy: -124.176 Base-Backbone interact. energy: -0.651 local terms energy: -126.882109 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -376.858326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.858326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.858326 (E_RNA) where: Base-Base interactions energy: -254.508 where: short stacking energy: -107.874 Base-Backbone interact. energy: -0.421 local terms energy: -121.928838 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -24.731 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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -347.528829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.528829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.528829 (E_RNA) where: Base-Base interactions energy: -224.799 where: short stacking energy: -98.860 Base-Backbone interact. energy: -0.345 local terms energy: -122.385169 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -586.988083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.988083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.988083 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.362 local terms energy: -177.417102 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -601.757902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.757902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.757902 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -179.307 Base-Backbone interact. energy: -0.295 local terms energy: -178.229630 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -27.758 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: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -554.768855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.768855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.768855 (E_RNA) where: Base-Base interactions energy: -394.451 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.925 local terms energy: -159.393276 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -570.703412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703412 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -175.899 Base-Backbone interact. energy: 0.958 local terms energy: -167.128859 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -44.625 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -547.817277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.817277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.817277 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -166.724 Base-Backbone interact. energy: -1.264 local terms energy: -164.318212 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -502.677822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.677822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.677822 (E_RNA) where: Base-Base interactions energy: -350.257 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.114 local terms energy: -152.307321 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -465.117121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.117121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.117121 (E_RNA) where: Base-Base interactions energy: -324.068 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.421 local terms energy: -140.627990 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -455.417778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.417778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.417778 (E_RNA) where: Base-Base interactions energy: -308.234 where: short stacking energy: -128.968 Base-Backbone interact. energy: -1.544 local terms energy: -145.640407 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -29.180 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: 342 Temperature: 1.300000 Total energy: -356.680872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.680872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.680872 (E_RNA) where: Base-Base interactions energy: -248.704 where: short stacking energy: -100.141 Base-Backbone interact. energy: -0.721 local terms energy: -107.255543 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -411.474247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.474247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.474247 (E_RNA) where: Base-Base interactions energy: -270.677 where: short stacking energy: -120.013 Base-Backbone interact. energy: -0.484 local terms energy: -140.313206 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -588.070670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.070670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070670 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -185.701 Base-Backbone interact. energy: -0.574 local terms energy: -174.908204 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -602.642632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.642632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.642632 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -177.742 Base-Backbone interact. energy: -0.297 local terms energy: -173.428085 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -566.231435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.231435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.231435 (E_RNA) where: Base-Base interactions energy: -402.970 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.446 local terms energy: -162.815369 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -575.503322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.503322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.503322 (E_RNA) where: Base-Base interactions energy: -408.726 where: short stacking energy: -176.975 Base-Backbone interact. energy: -0.838 local terms energy: -165.939296 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -556.153800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.153800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.153800 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.376 local terms energy: -169.699683 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -503.423423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.423423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.423423 (E_RNA) where: Base-Base interactions energy: -351.495 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.292 local terms energy: -151.636436 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -36.213 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: 343 Temperature: 1.200000 Total energy: -483.524604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.524604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.524604 (E_RNA) where: Base-Base interactions energy: -342.575 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.143 local terms energy: -140.807317 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -381.379597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.379597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.379597 (E_RNA) where: Base-Base interactions energy: -256.126 where: short stacking energy: -115.404 Base-Backbone interact. energy: 0.494 local terms energy: -125.747431 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -423.104162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.104162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.104162 (E_RNA) where: Base-Base interactions energy: -295.553 where: short stacking energy: -129.814 Base-Backbone interact. energy: -0.097 local terms energy: -127.453894 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -362.657566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.657566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.657566 (E_RNA) where: Base-Base interactions energy: -242.995 where: short stacking energy: -97.265 Base-Backbone interact. energy: -1.203 local terms energy: -118.459780 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -589.071334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.071334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.071334 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -176.878 Base-Backbone interact. energy: -0.157 local terms energy: -183.187273 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -594.985251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.985251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.985251 (E_RNA) where: Base-Base interactions energy: -411.454 where: short stacking energy: -187.534 Base-Backbone interact. energy: -0.014 local terms energy: -183.517440 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -51.977 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -581.416320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.416320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.416320 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -173.029 Base-Backbone interact. energy: -1.489 local terms energy: -158.263413 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -543.975438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.975438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.975438 (E_RNA) where: Base-Base interactions energy: -380.592 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.127 local terms energy: -163.256953 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -43.875 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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -550.328793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.328793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.328793 (E_RNA) where: Base-Base interactions energy: -381.290 where: short stacking energy: -169.795 Base-Backbone interact. energy: 0.311 local terms energy: -169.349027 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -467.562937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.562937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.562937 (E_RNA) where: Base-Base interactions energy: -320.381 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.458 local terms energy: -146.723604 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -488.154432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.154432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.154432 (E_RNA) where: Base-Base interactions energy: -337.791 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.074 local terms energy: -150.289906 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -383.440933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.440933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.440933 (E_RNA) where: Base-Base interactions energy: -252.042 where: short stacking energy: -113.919 Base-Backbone interact. energy: -0.178 local terms energy: -131.220935 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -430.735464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.735464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.735464 (E_RNA) where: Base-Base interactions energy: -295.152 where: short stacking energy: -126.342 Base-Backbone interact. energy: -2.159 local terms energy: -133.424393 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -366.349411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.349411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.349411 (E_RNA) where: Base-Base interactions energy: -242.695 where: short stacking energy: -109.604 Base-Backbone interact. energy: -0.852 local terms energy: -122.802342 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -591.137151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.137151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137151 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -180.901 Base-Backbone interact. energy: -0.656 local terms energy: -183.526820 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -20.792 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: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -577.096448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.096448 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -193.110 Base-Backbone interact. energy: -0.674 local terms energy: -168.724746 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -24.178 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: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -601.389994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.389994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.389994 (E_RNA) where: Base-Base interactions energy: -424.342 where: short stacking energy: -177.222 Base-Backbone interact. energy: -0.139 local terms energy: -176.908730 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -550.236424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.236424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.236424 (E_RNA) where: Base-Base interactions energy: -388.691 where: short stacking energy: -168.696 Base-Backbone interact. energy: 2.342 local terms energy: -163.887402 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -559.947079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.947079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947079 (E_RNA) where: Base-Base interactions energy: -403.146 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.242 local terms energy: -156.558969 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -18.241 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: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -472.788486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.788486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.788486 (E_RNA) where: Base-Base interactions energy: -325.817 where: short stacking energy: -150.129 Base-Backbone interact. energy: 3.461 local terms energy: -150.432331 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -486.698247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.698247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.698247 (E_RNA) where: Base-Base interactions energy: -336.527 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.868 local terms energy: -149.303619 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.028 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: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -448.758186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.758186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.758186 (E_RNA) where: Base-Base interactions energy: -303.335 where: short stacking energy: -132.882 Base-Backbone interact. energy: -0.887 local terms energy: -144.535964 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -391.798269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.798269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.798269 (E_RNA) where: Base-Base interactions energy: -256.724 where: short stacking energy: -114.712 Base-Backbone interact. energy: 0.827 local terms energy: -135.901350 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -351.181482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.181482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.181482 (E_RNA) where: Base-Base interactions energy: -229.855 where: short stacking energy: -100.394 Base-Backbone interact. energy: 1.086 local terms energy: -122.412396 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -601.831192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.831192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.831192 (E_RNA) where: Base-Base interactions energy: -416.650 where: short stacking energy: -189.629 Base-Backbone interact. energy: -0.047 local terms energy: -185.134652 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -56.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -598.599445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.599445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.599445 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -178.981 Base-Backbone interact. energy: -0.802 local terms energy: -181.186139 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -588.298115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.298115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298115 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -184.067 Base-Backbone interact. energy: -0.123 local terms energy: -170.476036 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -53.561 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -555.315873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.315873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.315873 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -171.404 Base-Backbone interact. energy: 2.624 local terms energy: -156.190601 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -546.980229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.980229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.980229 (E_RNA) where: Base-Base interactions energy: -369.251 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.064 local terms energy: -177.665632 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -477.884917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.884917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.884917 (E_RNA) where: Base-Base interactions energy: -323.235 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.154 local terms energy: -154.495998 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.204 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -477.001042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.001042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.001042 (E_RNA) where: Base-Base interactions energy: -331.726 where: short stacking energy: -145.713 Base-Backbone interact. energy: -0.200 local terms energy: -145.074487 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -447.638328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.638328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.638328 (E_RNA) where: Base-Base interactions energy: -314.522 where: short stacking energy: -137.575 Base-Backbone interact. energy: 1.106 local terms energy: -134.222388 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -25.812 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: 346 Temperature: 1.300000 Total energy: -404.132385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.132385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.132385 (E_RNA) where: Base-Base interactions energy: -281.219 where: short stacking energy: -136.515 Base-Backbone interact. energy: 2.098 local terms energy: -125.011494 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -20.005 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: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -337.301090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.301090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.301090 (E_RNA) where: Base-Base interactions energy: -218.416 where: short stacking energy: -98.205 Base-Backbone interact. energy: 1.170 local terms energy: -120.054611 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -590.830282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.830282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.830282 (E_RNA) where: Base-Base interactions energy: -414.965 where: short stacking energy: -183.756 Base-Backbone interact. energy: -0.252 local terms energy: -175.613682 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -23.888 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: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -597.072758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.072758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072758 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -180.598 Base-Backbone interact. energy: -0.207 local terms energy: -170.465608 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -581.539816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539816 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -167.793 Base-Backbone interact. energy: 0.516 local terms energy: -167.657514 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -558.878048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.878048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.878048 (E_RNA) where: Base-Base interactions energy: -383.428 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.095 local terms energy: -175.355128 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -543.775958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.775958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.775958 (E_RNA) where: Base-Base interactions energy: -380.044 where: short stacking energy: -157.545 Base-Backbone interact. energy: 2.750 local terms energy: -166.482323 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -492.494204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.494204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.494204 (E_RNA) where: Base-Base interactions energy: -339.163 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.725 local terms energy: -152.606908 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -20.476 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -470.980724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.980724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.980724 (E_RNA) where: Base-Base interactions energy: -303.038 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.102 local terms energy: -167.839954 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -446.938140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.938140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.938140 (E_RNA) where: Base-Base interactions energy: -309.807 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.787 local terms energy: -136.344273 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -405.666973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.666973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.666973 (E_RNA) where: Base-Base interactions energy: -267.389 where: short stacking energy: -118.525 Base-Backbone interact. energy: 0.080 local terms energy: -138.358023 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -359.631986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.631986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.631986 (E_RNA) where: Base-Base interactions energy: -239.791 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.361 local terms energy: -119.479347 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -25.440 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: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -593.387630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387630 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -185.903 Base-Backbone interact. energy: -0.592 local terms energy: -179.870434 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -31.863 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -568.568114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.568114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.568114 (E_RNA) where: Base-Base interactions energy: -393.539 where: short stacking energy: -172.825 Base-Backbone interact. energy: 0.001 local terms energy: -175.029267 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -564.971672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.971672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.971672 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -179.952 Base-Backbone interact. energy: -0.341 local terms energy: -180.695232 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -561.051602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.051602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051602 (E_RNA) where: Base-Base interactions energy: -399.626 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.608 local terms energy: -160.817849 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -542.589809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.589809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.589809 (E_RNA) where: Base-Base interactions energy: -375.739 where: short stacking energy: -163.310 Base-Backbone interact. energy: 0.644 local terms energy: -167.494419 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -496.227559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.227559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.227559 (E_RNA) where: Base-Base interactions energy: -350.339 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.586 local terms energy: -145.301850 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -469.191844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.191844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.191844 (E_RNA) where: Base-Base interactions energy: -326.510 where: short stacking energy: -141.997 Base-Backbone interact. energy: -2.290 local terms energy: -140.392309 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -459.010916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.010916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.010916 (E_RNA) where: Base-Base interactions energy: -318.775 where: short stacking energy: -141.582 Base-Backbone interact. energy: 1.196 local terms energy: -141.432296 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -394.566350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.566350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.566350 (E_RNA) where: Base-Base interactions energy: -265.425 where: short stacking energy: -115.446 Base-Backbone interact. energy: 1.621 local terms energy: -130.762063 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -351.229039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.229039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.229039 (E_RNA) where: Base-Base interactions energy: -229.774 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.816 local terms energy: -120.639217 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -24.000 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: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -605.286705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.286705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.286705 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -185.538 Base-Backbone interact. energy: -0.583 local terms energy: -183.378036 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -49.308 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: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -583.942621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.942621 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -182.910 Base-Backbone interact. energy: -0.598 local terms energy: -173.307949 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -568.604622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.604622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.604622 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -181.678 Base-Backbone interact. energy: -0.184 local terms energy: -170.312354 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -542.392448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.392448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.392448 (E_RNA) where: Base-Base interactions energy: -395.091 where: short stacking energy: -176.372 Base-Backbone interact. energy: 0.349 local terms energy: -147.650635 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -570.243544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.243544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.243544 (E_RNA) where: Base-Base interactions energy: -398.341 where: short stacking energy: -158.948 Base-Backbone interact. energy: 0.167 local terms energy: -172.069581 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.457 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -479.771512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.771512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.771512 (E_RNA) where: Base-Base interactions energy: -328.171 where: short stacking energy: -142.013 Base-Backbone interact. energy: -1.121 local terms energy: -150.479018 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -43.046 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: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -466.764274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.764274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.764274 (E_RNA) where: Base-Base interactions energy: -319.437 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.645 local terms energy: -146.682279 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -459.666727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.666727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.666727 (E_RNA) where: Base-Base interactions energy: -320.289 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.310 local terms energy: -139.067560 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -41.445 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: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -408.000836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.000836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.000836 (E_RNA) where: Base-Base interactions energy: -268.577 where: short stacking energy: -118.364 Base-Backbone interact. energy: -0.374 local terms energy: -139.049254 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -350.356777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.356777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.356777 (E_RNA) where: Base-Base interactions energy: -236.589 where: short stacking energy: -97.383 Base-Backbone interact. energy: 0.163 local terms energy: -113.931339 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -17.483 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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -606.019844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.019844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.019844 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -177.646 Base-Backbone interact. energy: -2.111 local terms energy: -183.544194 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -51.848 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: 350 Temperature: 0.950000 Total energy: -572.313875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.313875 (E_RNA) where: Base-Base interactions energy: -391.343 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.080 local terms energy: -180.890425 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -551.302885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.302885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.302885 (E_RNA) where: Base-Base interactions energy: -380.619 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.327 local terms energy: -170.356241 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -570.435744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.435744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.435744 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.250 local terms energy: -173.474384 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -44.800 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: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -565.471144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.471144 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -176.739 Base-Backbone interact. energy: -1.073 local terms energy: -158.535885 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -44.131 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -495.760162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.760162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.760162 (E_RNA) where: Base-Base interactions energy: -352.714 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.686 local terms energy: -142.360208 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -502.542129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.542129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.542129 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -150.463 Base-Backbone interact. energy: -1.098 local terms energy: -142.122190 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -442.734246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.734246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.734246 (E_RNA) where: Base-Base interactions energy: -317.796 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.221 local terms energy: -124.716915 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -387.569310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.569310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.569310 (E_RNA) where: Base-Base interactions energy: -251.588 where: short stacking energy: -103.400 Base-Backbone interact. energy: -0.195 local terms energy: -135.786239 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -353.091666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.091666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.091666 (E_RNA) where: Base-Base interactions energy: -236.089 where: short stacking energy: -104.147 Base-Backbone interact. energy: -0.323 local terms energy: -116.680037 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -602.331018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.331018 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -183.405 Base-Backbone interact. energy: -0.003 local terms energy: -176.767983 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -23.963 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: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -584.650870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.650870 (E_RNA) where: Base-Base interactions energy: -409.730 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.079 local terms energy: -174.841584 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -21.861 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: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -543.836579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.836579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.836579 (E_RNA) where: Base-Base interactions energy: -383.801 where: short stacking energy: -165.635 Base-Backbone interact. energy: -1.013 local terms energy: -159.022995 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -43.736 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -571.752379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.752379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752379 (E_RNA) where: Base-Base interactions energy: -404.027 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.732 local terms energy: -166.992808 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -560.719053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.719053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719053 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.691 local terms energy: -179.473021 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -484.568986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.568986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.568986 (E_RNA) where: Base-Base interactions energy: -329.827 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.893 local terms energy: -153.848204 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -485.418112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.418112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.418112 (E_RNA) where: Base-Base interactions energy: -341.813 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.202 local terms energy: -143.403089 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -437.182214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.182214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.182214 (E_RNA) where: Base-Base interactions energy: -285.822 where: short stacking energy: -133.525 Base-Backbone interact. energy: 1.077 local terms energy: -152.437854 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -387.014092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.014092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.014092 (E_RNA) where: Base-Base interactions energy: -258.733 where: short stacking energy: -114.042 Base-Backbone interact. energy: 1.441 local terms energy: -129.722127 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -26.288 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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -354.484819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.484819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.484819 (E_RNA) where: Base-Base interactions energy: -233.053 where: short stacking energy: -99.776 Base-Backbone interact. energy: -0.091 local terms energy: -121.340781 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -16.508 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: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -609.337906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.337906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.337906 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -196.752 Base-Backbone interact. energy: 0.446 local terms energy: -181.045144 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -30.011 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: 352 Temperature: 0.950000 Total energy: -586.922870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.922870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922870 (E_RNA) where: Base-Base interactions energy: -409.633 where: short stacking energy: -176.887 Base-Backbone interact. energy: -0.043 local terms energy: -177.246636 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -600.160566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.160566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.160566 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -184.568 Base-Backbone interact. energy: -0.041 local terms energy: -177.687241 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -532.480131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.480131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.480131 (E_RNA) where: Base-Base interactions energy: -371.842 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.395 local terms energy: -160.242719 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -541.139848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.139848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.139848 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -155.331 Base-Backbone interact. energy: 0.892 local terms energy: -152.477447 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -493.956617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.956617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.956617 (E_RNA) where: Base-Base interactions energy: -341.371 where: short stacking energy: -136.021 Base-Backbone interact. energy: -1.610 local terms energy: -150.975221 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -486.022332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.022332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.022332 (E_RNA) where: Base-Base interactions energy: -333.644 where: short stacking energy: -140.915 Base-Backbone interact. energy: -0.175 local terms energy: -152.203591 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -481.270526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.270526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.270526 (E_RNA) where: Base-Base interactions energy: -330.141 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.170 local terms energy: -150.960296 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -362.284046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.284046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.284046 (E_RNA) where: Base-Base interactions energy: -241.714 where: short stacking energy: -102.078 Base-Backbone interact. energy: -1.348 local terms energy: -119.221746 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -386.319158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.319158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.319158 (E_RNA) where: Base-Base interactions energy: -265.660 where: short stacking energy: -115.073 Base-Backbone interact. energy: -1.234 local terms energy: -119.424948 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -614.251272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.251272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.251272 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -185.872 Base-Backbone interact. energy: -0.872 local terms energy: -188.604145 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -601.211558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.211558 (E_RNA) where: Base-Base interactions energy: -424.230 where: short stacking energy: -184.979 Base-Backbone interact. energy: -0.001 local terms energy: -176.979959 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -576.922754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.922754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.922754 (E_RNA) where: Base-Base interactions energy: -395.726 where: short stacking energy: -182.537 Base-Backbone interact. energy: -1.095 local terms energy: -180.102559 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -541.543559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.543559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.543559 (E_RNA) where: Base-Base interactions energy: -385.646 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.557 local terms energy: -155.340347 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -41.011 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -521.081228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.081228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.081228 (E_RNA) where: Base-Base interactions energy: -358.004 where: short stacking energy: -153.840 Base-Backbone interact. energy: -1.382 local terms energy: -161.695097 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -479.842051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.842051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.842051 (E_RNA) where: Base-Base interactions energy: -331.857 where: short stacking energy: -150.565 Base-Backbone interact. energy: 0.659 local terms energy: -148.643293 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -481.908000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.908000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.908000 (E_RNA) where: Base-Base interactions energy: -339.831 where: short stacking energy: -139.661 Base-Backbone interact. energy: 0.668 local terms energy: -142.745048 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -447.464175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.464175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.464175 (E_RNA) where: Base-Base interactions energy: -284.179 where: short stacking energy: -130.954 Base-Backbone interact. energy: -1.281 local terms energy: -162.003860 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -43.432 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: 353 Temperature: 1.300000 Total energy: -375.785854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.785854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.785854 (E_RNA) where: Base-Base interactions energy: -251.762 where: short stacking energy: -112.138 Base-Backbone interact. energy: -0.180 local terms energy: -123.844152 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -19.077 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: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -390.178122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.178122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.178122 (E_RNA) where: Base-Base interactions energy: -263.459 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.571 local terms energy: -126.148502 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -608.085876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.085876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.085876 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -189.011 Base-Backbone interact. energy: -0.316 local terms energy: -180.136410 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -609.959927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.959927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.959927 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -178.289 Base-Backbone interact. energy: -1.562 local terms energy: -180.550629 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -564.831872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.831872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.831872 (E_RNA) where: Base-Base interactions energy: -387.703 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.028 local terms energy: -177.101097 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -517.800575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.800575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.800575 (E_RNA) where: Base-Base interactions energy: -353.289 where: short stacking energy: -149.406 Base-Backbone interact. energy: -0.728 local terms energy: -163.783699 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -512.237560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.237560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.237560 (E_RNA) where: Base-Base interactions energy: -341.913 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.290 local terms energy: -170.034254 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -501.623999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.623999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.623999 (E_RNA) where: Base-Base interactions energy: -358.820 where: short stacking energy: -154.835 Base-Backbone interact. energy: -1.134 local terms energy: -141.669761 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -473.282201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.282201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.282201 (E_RNA) where: Base-Base interactions energy: -335.838 where: short stacking energy: -138.544 Base-Backbone interact. energy: 1.008 local terms energy: -138.453031 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -425.754925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.754925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.754925 (E_RNA) where: Base-Base interactions energy: -284.930 where: short stacking energy: -132.923 Base-Backbone interact. energy: -0.496 local terms energy: -140.329300 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -385.702057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.702057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.702057 (E_RNA) where: Base-Base interactions energy: -256.580 where: short stacking energy: -116.354 Base-Backbone interact. energy: 1.021 local terms energy: -130.142985 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -374.129335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.129335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.129335 (E_RNA) where: Base-Base interactions energy: -255.056 where: short stacking energy: -104.649 Base-Backbone interact. energy: -1.080 local terms energy: -117.993138 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -603.820028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.820028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.820028 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -184.560 Base-Backbone interact. energy: 1.009 local terms energy: -174.928548 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -586.265693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.265693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.265693 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -183.981 Base-Backbone interact. energy: -0.314 local terms energy: -177.401875 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -587.427158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.427158 (E_RNA) where: Base-Base interactions energy: -406.805 where: short stacking energy: -185.631 Base-Backbone interact. energy: -0.942 local terms energy: -179.680098 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -28.246 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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -520.975897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.975897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.975897 (E_RNA) where: Base-Base interactions energy: -355.838 where: short stacking energy: -158.959 Base-Backbone interact. energy: -0.322 local terms energy: -164.816359 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -554.544197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544197 (E_RNA) where: Base-Base interactions energy: -393.197 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.221 local terms energy: -161.125612 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -44.205 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: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -480.651947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.651947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.651947 (E_RNA) where: Base-Base interactions energy: -339.972 where: short stacking energy: -129.825 Base-Backbone interact. energy: -1.213 local terms energy: -139.467552 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -481.973229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.973229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.973229 (E_RNA) where: Base-Base interactions energy: -331.317 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.119 local terms energy: -150.536628 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -18.993 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -426.349459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.349459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.349459 (E_RNA) where: Base-Base interactions energy: -294.091 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.320 local terms energy: -131.937794 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -394.640452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.640452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.640452 (E_RNA) where: Base-Base interactions energy: -262.083 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.101 local terms energy: -132.456227 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -357.390116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.390116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.390116 (E_RNA) where: Base-Base interactions energy: -227.597 where: short stacking energy: -94.738 Base-Backbone interact. energy: -1.112 local terms energy: -128.680896 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -612.935613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.935613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.935613 (E_RNA) where: Base-Base interactions energy: -439.868 where: short stacking energy: -191.391 Base-Backbone interact. energy: -0.806 local terms energy: -172.261901 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -51.918 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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -586.328785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.328785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.328785 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -184.523 Base-Backbone interact. energy: -2.220 local terms energy: -173.794020 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -16.366 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -591.115180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.115180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115180 (E_RNA) where: Base-Base interactions energy: -413.707 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.888 local terms energy: -176.520101 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -537.367736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.367736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.367736 (E_RNA) where: Base-Base interactions energy: -373.500 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.940 local terms energy: -162.927697 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -43.583 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: 356 Temperature: 1.100000 Total energy: -504.823118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.823118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823118 (E_RNA) where: Base-Base interactions energy: -344.571 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.799 local terms energy: -159.453395 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -538.767944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.767944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.767944 (E_RNA) where: Base-Base interactions energy: -371.531 where: short stacking energy: -156.530 Base-Backbone interact. energy: -1.085 local terms energy: -166.151802 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -460.106741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.106741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.106741 (E_RNA) where: Base-Base interactions energy: -310.425 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.206 local terms energy: -149.475826 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -445.987161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.987161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.987161 (E_RNA) where: Base-Base interactions energy: -319.759 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.187 local terms energy: -126.041373 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -411.096645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.096645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.096645 (E_RNA) where: Base-Base interactions energy: -267.266 where: short stacking energy: -111.568 Base-Backbone interact. energy: 0.078 local terms energy: -143.909058 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -345.114385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.114385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.114385 (E_RNA) where: Base-Base interactions energy: -227.760 where: short stacking energy: -111.762 Base-Backbone interact. energy: 5.682 local terms energy: -123.036721 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -21.140 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: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -605.763574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.763574 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -186.843 Base-Backbone interact. energy: 4.486 local terms energy: -182.386552 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -51.741 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: 357 Temperature: 0.950000 Total energy: -591.377829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377829 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -179.234 Base-Backbone interact. energy: -0.337 local terms energy: -177.088187 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.502 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: 357 Temperature: 1.000000 Total energy: -572.935274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.935274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.935274 (E_RNA) where: Base-Base interactions energy: -397.987 where: short stacking energy: -182.486 Base-Backbone interact. energy: -0.628 local terms energy: -174.320661 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -52.988 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -507.682939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.682939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.682939 (E_RNA) where: Base-Base interactions energy: -350.894 where: short stacking energy: -144.245 Base-Backbone interact. energy: 0.467 local terms energy: -157.255819 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -518.654779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.654779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.654779 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.410 local terms energy: -160.877081 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -533.023905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.023905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.023905 (E_RNA) where: Base-Base interactions energy: -373.432 where: short stacking energy: -155.375 Base-Backbone interact. energy: -2.002 local terms energy: -157.589946 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -453.698635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.698635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.698635 (E_RNA) where: Base-Base interactions energy: -306.479 where: short stacking energy: -139.910 Base-Backbone interact. energy: 3.274 local terms energy: -150.493815 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -36.433 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: 357 Temperature: 1.250000 Total energy: -465.246275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.246275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.246275 (E_RNA) where: Base-Base interactions energy: -334.539 where: short stacking energy: -136.259 Base-Backbone interact. energy: 0.308 local terms energy: -131.015440 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -404.117747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.117747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.117747 (E_RNA) where: Base-Base interactions energy: -272.384 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.472 local terms energy: -131.261150 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -18.882 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -381.836327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.836327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.836327 (E_RNA) where: Base-Base interactions energy: -270.124 where: short stacking energy: -123.855 Base-Backbone interact. energy: 0.689 local terms energy: -112.401338 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -613.602282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.602282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.602282 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -185.950 Base-Backbone interact. energy: -0.003 local terms energy: -185.836472 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -55.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -605.372206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.372206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.372206 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -188.075 Base-Backbone interact. energy: -0.847 local terms energy: -183.272339 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -570.976750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.976750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.976750 (E_RNA) where: Base-Base interactions energy: -404.998 where: short stacking energy: -163.431 Base-Backbone interact. energy: -1.054 local terms energy: -164.925146 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -47.127 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -510.392401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.392401 (E_RNA) where: Base-Base interactions energy: -369.209 where: short stacking energy: -142.702 Base-Backbone interact. energy: 4.165 local terms energy: -145.348171 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -18.781 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: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -555.030723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.030723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.030723 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -171.532 Base-Backbone interact. energy: 0.924 local terms energy: -155.338304 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -514.511743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.511743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.511743 (E_RNA) where: Base-Base interactions energy: -368.388 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.987 local terms energy: -145.137178 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -471.047620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.047620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.047620 (E_RNA) where: Base-Base interactions energy: -323.808 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.594 local terms energy: -146.645717 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -452.174968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.174968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.174968 (E_RNA) where: Base-Base interactions energy: -320.060 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.177 local terms energy: -131.938341 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -381.591653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.591653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.591653 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.453 local terms energy: -125.772553 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -16.244 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -361.663727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.663727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.663727 (E_RNA) where: Base-Base interactions energy: -253.518 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.170 local terms energy: -107.975372 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -608.446351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.446351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.446351 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -190.556 Base-Backbone interact. energy: -0.062 local terms energy: -177.930105 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -576.320469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.320469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.320469 (E_RNA) where: Base-Base interactions energy: -393.072 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.052 local terms energy: -183.195811 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -587.746964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.746964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.746964 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -187.233 Base-Backbone interact. energy: -0.741 local terms energy: -171.790476 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -52.993 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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -568.628646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.628646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628646 (E_RNA) where: Base-Base interactions energy: -389.029 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.125 local terms energy: -179.475364 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -481.901537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.901537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.901537 (E_RNA) where: Base-Base interactions energy: -345.438 where: short stacking energy: -138.109 Base-Backbone interact. energy: -0.094 local terms energy: -136.369462 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -493.796317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.796317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.796317 (E_RNA) where: Base-Base interactions energy: -339.713 where: short stacking energy: -144.043 Base-Backbone interact. energy: -0.595 local terms energy: -153.488057 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -503.181216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.181216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.181216 (E_RNA) where: Base-Base interactions energy: -362.919 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.522 local terms energy: -139.740258 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -448.085234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.085234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.085234 (E_RNA) where: Base-Base interactions energy: -302.480 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.609 local terms energy: -144.995635 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -358.340716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.340716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.340716 (E_RNA) where: Base-Base interactions energy: -257.370 where: short stacking energy: -101.155 Base-Backbone interact. energy: 1.621 local terms energy: -102.591103 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -365.534423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.534423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.534423 (E_RNA) where: Base-Base interactions energy: -255.148 where: short stacking energy: -103.352 Base-Backbone interact. energy: -0.508 local terms energy: -109.878238 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -600.102555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.102555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102555 (E_RNA) where: Base-Base interactions energy: -415.430 where: short stacking energy: -184.934 Base-Backbone interact. energy: -0.464 local terms energy: -184.209276 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -52.085 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -595.138218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.138218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.138218 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.543 local terms energy: -179.211665 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -49.840 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: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -595.084723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.084723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084723 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.266 local terms energy: -177.691806 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -559.526421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.526421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.526421 (E_RNA) where: Base-Base interactions energy: -390.443 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.808 local terms energy: -168.274934 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -43.738 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: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -504.176260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.176260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.176260 (E_RNA) where: Base-Base interactions energy: -353.080 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.214 local terms energy: -150.882139 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -468.688904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.688904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.688904 (E_RNA) where: Base-Base interactions energy: -336.945 where: short stacking energy: -147.788 Base-Backbone interact. energy: 0.142 local terms energy: -131.885181 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -484.217357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.217357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.217357 (E_RNA) where: Base-Base interactions energy: -342.106 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.101 local terms energy: -142.010552 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -29.484 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: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -441.211604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.211604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.211604 (E_RNA) where: Base-Base interactions energy: -312.522 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.008 local terms energy: -128.681727 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -377.455181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.455181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.455181 (E_RNA) where: Base-Base interactions energy: -250.207 where: short stacking energy: -97.727 Base-Backbone interact. energy: -0.043 local terms energy: -127.204732 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -17.122 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: 360 Temperature: 1.350000 Total energy: -369.241744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.241744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.241744 (E_RNA) where: Base-Base interactions energy: -242.481 where: short stacking energy: -105.250 Base-Backbone interact. energy: -1.431 local terms energy: -125.330155 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -603.750941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.750941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.750941 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -189.138 Base-Backbone interact. energy: -0.820 local terms energy: -184.533170 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -52.564 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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -596.694815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.694815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694815 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -180.335 Base-Backbone interact. energy: -0.210 local terms energy: -160.067214 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -46.633 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: 361 Temperature: 1.000000 Total energy: -590.290562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290562 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -180.463 Base-Backbone interact. energy: -0.166 local terms energy: -179.819643 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -546.890328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.890328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.890328 (E_RNA) where: Base-Base interactions energy: -394.904 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.694 local terms energy: -151.292476 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -17.479 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: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -512.173139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.173139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.173139 (E_RNA) where: Base-Base interactions energy: -356.353 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.240 local terms energy: -155.579612 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -512.358590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.358590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.358590 (E_RNA) where: Base-Base interactions energy: -365.157 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.444 local terms energy: -146.758173 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.651 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -462.420622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.420622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.420622 (E_RNA) where: Base-Base interactions energy: -320.396 where: short stacking energy: -145.111 Base-Backbone interact. energy: -0.287 local terms energy: -141.737899 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -452.781835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.781835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.781835 (E_RNA) where: Base-Base interactions energy: -302.631 where: short stacking energy: -147.716 Base-Backbone interact. energy: 1.467 local terms energy: -151.617650 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -19.471 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: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -369.384350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.384350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.384350 (E_RNA) where: Base-Base interactions energy: -244.998 where: short stacking energy: -101.169 Base-Backbone interact. energy: -0.131 local terms energy: -124.254670 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -349.737379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.737379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.737379 (E_RNA) where: Base-Base interactions energy: -240.354 where: short stacking energy: -88.005 Base-Backbone interact. energy: -0.289 local terms energy: -109.094703 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -17.211 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: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -607.066890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.066890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.066890 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -192.032 Base-Backbone interact. energy: 0.124 local terms energy: -175.988305 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -585.389203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.389203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.389203 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -178.681 Base-Backbone interact. energy: -0.021 local terms energy: -167.685276 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -596.960497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.960497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.960497 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -190.053 Base-Backbone interact. energy: -1.676 local terms energy: -170.584885 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -551.139089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.139089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.139089 (E_RNA) where: Base-Base interactions energy: -383.915 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.917 local terms energy: -166.307250 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -45.886 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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -498.275310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.275310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.275310 (E_RNA) where: Base-Base interactions energy: -336.571 where: short stacking energy: -153.655 Base-Backbone interact. energy: 0.649 local terms energy: -162.354151 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -516.625323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.625323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.625323 (E_RNA) where: Base-Base interactions energy: -353.633 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.085 local terms energy: -162.906936 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -466.557709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.557709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.557709 (E_RNA) where: Base-Base interactions energy: -318.364 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.057 local terms energy: -148.136972 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -431.416101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.416101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.416101 (E_RNA) where: Base-Base interactions energy: -312.835 where: short stacking energy: -132.558 Base-Backbone interact. energy: 2.039 local terms energy: -120.619874 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -375.623890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.623890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.623890 (E_RNA) where: Base-Base interactions energy: -250.847 where: short stacking energy: -112.111 Base-Backbone interact. energy: -0.457 local terms energy: -124.320385 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -22.846 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: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -363.945534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.945534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.945534 (E_RNA) where: Base-Base interactions energy: -261.759 where: short stacking energy: -111.274 Base-Backbone interact. energy: -1.307 local terms energy: -100.878795 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -606.421032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.421032 (E_RNA) where: Base-Base interactions energy: -426.034 where: short stacking energy: -195.102 Base-Backbone interact. energy: -0.178 local terms energy: -180.208841 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -54.906 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: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -593.469696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.469696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.469696 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -184.230 Base-Backbone interact. energy: -0.592 local terms energy: -174.575490 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -575.555504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.555504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555504 (E_RNA) where: Base-Base interactions energy: -394.901 where: short stacking energy: -178.977 Base-Backbone interact. energy: -0.015 local terms energy: -180.639282 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.837 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: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -568.246210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.246210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.246210 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -175.856 Base-Backbone interact. energy: -0.983 local terms energy: -172.741025 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -47.834 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: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -510.678884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.678884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.678884 (E_RNA) where: Base-Base interactions energy: -355.079 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.064 local terms energy: -155.536272 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -18.751 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: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -488.501064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.501064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.501064 (E_RNA) where: Base-Base interactions energy: -327.876 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.123 local terms energy: -160.502582 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -44.055 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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -460.262647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.262647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.262647 (E_RNA) where: Base-Base interactions energy: -300.076 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.727 local terms energy: -159.459554 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -35.869 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: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -385.723379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.723379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.723379 (E_RNA) where: Base-Base interactions energy: -264.701 where: short stacking energy: -117.587 Base-Backbone interact. energy: 1.313 local terms energy: -122.335402 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -18.659 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: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -401.014905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.014905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.014905 (E_RNA) where: Base-Base interactions energy: -291.387 where: short stacking energy: -130.591 Base-Backbone interact. energy: -0.220 local terms energy: -109.408751 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -366.897894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.897894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.897894 (E_RNA) where: Base-Base interactions energy: -244.990 where: short stacking energy: -109.575 Base-Backbone interact. energy: -0.201 local terms energy: -121.706348 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -25.253 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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -595.458637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.458637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458637 (E_RNA) where: Base-Base interactions energy: -411.421 where: short stacking energy: -173.750 Base-Backbone interact. energy: -1.317 local terms energy: -182.721059 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -593.191014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.191014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.191014 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -182.781 Base-Backbone interact. energy: -0.527 local terms energy: -171.556738 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -553.452635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.452635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.452635 (E_RNA) where: Base-Base interactions energy: -393.783 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.070 local terms energy: -159.599264 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -24.377 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: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -562.235782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.235782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.235782 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.208 local terms energy: -162.022009 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -517.951035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.951035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.951035 (E_RNA) where: Base-Base interactions energy: -361.450 where: short stacking energy: -160.469 Base-Backbone interact. energy: 0.008 local terms energy: -156.509387 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -492.845172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.845172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.845172 (E_RNA) where: Base-Base interactions energy: -331.104 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.144 local terms energy: -161.597549 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -456.538064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.538064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.538064 (E_RNA) where: Base-Base interactions energy: -305.271 where: short stacking energy: -139.354 Base-Backbone interact. energy: -1.117 local terms energy: -150.150546 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -395.595303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.595303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.595303 (E_RNA) where: Base-Base interactions energy: -262.993 where: short stacking energy: -113.146 Base-Backbone interact. energy: -0.222 local terms energy: -132.380300 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -398.039656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.039656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.039656 (E_RNA) where: Base-Base interactions energy: -284.937 where: short stacking energy: -115.465 Base-Backbone interact. energy: -0.835 local terms energy: -112.268024 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -352.345689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.345689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.345689 (E_RNA) where: Base-Base interactions energy: -242.053 where: short stacking energy: -104.887 Base-Backbone interact. energy: -1.433 local terms energy: -108.860459 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -605.390779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.390779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.390779 (E_RNA) where: Base-Base interactions energy: -428.381 where: short stacking energy: -186.407 Base-Backbone interact. energy: -0.085 local terms energy: -176.925216 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -600.666311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.666311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.666311 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -176.042 Base-Backbone interact. energy: 0.700 local terms energy: -180.684090 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.354 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: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -556.636701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.636701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.636701 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.081 local terms energy: -169.836326 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -564.899818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.899818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.899818 (E_RNA) where: Base-Base interactions energy: -401.670 where: short stacking energy: -179.464 Base-Backbone interact. energy: -0.921 local terms energy: -162.308986 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -50.146 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: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -505.119220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.119220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.119220 (E_RNA) where: Base-Base interactions energy: -355.660 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.112 local terms energy: -149.346922 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -42.330 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -502.425136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.425136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.425136 (E_RNA) where: Base-Base interactions energy: -336.477 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.820 local terms energy: -165.128123 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -25.681 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: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -457.461255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.461255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.461255 (E_RNA) where: Base-Base interactions energy: -316.237 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.465 local terms energy: -140.759791 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -407.193167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.193167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.193167 (E_RNA) where: Base-Base interactions energy: -282.147 where: short stacking energy: -127.989 Base-Backbone interact. energy: -1.153 local terms energy: -123.892323 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -378.042193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.042193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.042193 (E_RNA) where: Base-Base interactions energy: -263.077 where: short stacking energy: -97.262 Base-Backbone interact. energy: -1.309 local terms energy: -113.656884 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -353.723975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.723975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.723975 (E_RNA) where: Base-Base interactions energy: -243.932 where: short stacking energy: -103.200 Base-Backbone interact. energy: -1.064 local terms energy: -108.728113 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -600.690501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.690501 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -182.514 Base-Backbone interact. energy: 0.306 local terms energy: -181.285555 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -600.643136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643136 (E_RNA) where: Base-Base interactions energy: -423.663 where: short stacking energy: -175.477 Base-Backbone interact. energy: 0.919 local terms energy: -177.899221 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -577.325471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.325471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.325471 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -178.657 Base-Backbone interact. energy: -0.271 local terms energy: -174.490933 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -543.217282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.217282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.217282 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.349 local terms energy: -167.713781 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -508.353109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.353109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.353109 (E_RNA) where: Base-Base interactions energy: -360.951 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.658 local terms energy: -146.743951 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -489.361986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.361986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.361986 (E_RNA) where: Base-Base interactions energy: -323.927 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.308 local terms energy: -165.127190 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -414.845442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.845442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.845442 (E_RNA) where: Base-Base interactions energy: -278.566 where: short stacking energy: -128.545 Base-Backbone interact. energy: -2.276 local terms energy: -134.002958 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -456.414498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.414498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.414498 (E_RNA) where: Base-Base interactions energy: -299.569 where: short stacking energy: -134.278 Base-Backbone interact. energy: -0.213 local terms energy: -156.632486 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -405.614064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.614064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.614064 (E_RNA) where: Base-Base interactions energy: -285.273 where: short stacking energy: -125.037 Base-Backbone interact. energy: -0.381 local terms energy: -119.960422 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -351.088255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.088255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.088255 (E_RNA) where: Base-Base interactions energy: -236.844 where: short stacking energy: -107.893 Base-Backbone interact. energy: -0.792 local terms energy: -113.451601 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -609.553071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.553071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.553071 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -194.179 Base-Backbone interact. energy: -0.061 local terms energy: -178.784985 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -596.940559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940559 (E_RNA) where: Base-Base interactions energy: -406.654 where: short stacking energy: -177.170 Base-Backbone interact. energy: -0.151 local terms energy: -190.135352 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -26.939 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: 367 Temperature: 1.000000 Total energy: -578.777305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777305 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -176.828 Base-Backbone interact. energy: 1.364 local terms energy: -167.260029 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -44.356 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: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -506.556446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.556446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.556446 (E_RNA) where: Base-Base interactions energy: -341.353 where: short stacking energy: -159.658 Base-Backbone interact. energy: 0.574 local terms energy: -165.776808 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -43.613 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -548.617862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.617862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617862 (E_RNA) where: Base-Base interactions energy: -372.479 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.980 local terms energy: -175.159115 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -468.799663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.799663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.799663 (E_RNA) where: Base-Base interactions energy: -315.575 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.607 local terms energy: -152.617707 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -412.304851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.304851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.304851 (E_RNA) where: Base-Base interactions energy: -283.882 where: short stacking energy: -103.792 Base-Backbone interact. energy: 1.442 local terms energy: -129.865309 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -21.991 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: 367 Temperature: 1.250000 Total energy: -406.152671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.152671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.152671 (E_RNA) where: Base-Base interactions energy: -276.260 where: short stacking energy: -124.469 Base-Backbone interact. energy: 0.842 local terms energy: -130.735107 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -428.044744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.044744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.044744 (E_RNA) where: Base-Base interactions energy: -302.798 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.775 local terms energy: -124.471182 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -340.418352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.418352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.418352 (E_RNA) where: Base-Base interactions energy: -223.606 where: short stacking energy: -99.516 Base-Backbone interact. energy: 0.993 local terms energy: -117.805713 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -604.132841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.132841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.132841 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -177.626 Base-Backbone interact. energy: -0.234 local terms energy: -185.165507 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -54.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -603.304120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.304120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.304120 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -178.091 Base-Backbone interact. energy: -0.016 local terms energy: -173.878928 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -47.380 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: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -589.352805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.352805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.352805 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -179.498 Base-Backbone interact. energy: -0.074 local terms energy: -173.227454 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -49.317 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: 368 Temperature: 1.050000 Total energy: -521.769717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.769717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.769717 (E_RNA) where: Base-Base interactions energy: -365.089 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.224 local terms energy: -156.456996 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -540.085372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.085372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.085372 (E_RNA) where: Base-Base interactions energy: -373.412 where: short stacking energy: -159.069 Base-Backbone interact. energy: -1.701 local terms energy: -164.972370 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -433.736544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.736544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.736544 (E_RNA) where: Base-Base interactions energy: -289.881 where: short stacking energy: -124.530 Base-Backbone interact. energy: -1.681 local terms energy: -142.174760 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -427.063007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.063007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.063007 (E_RNA) where: Base-Base interactions energy: -279.911 where: short stacking energy: -126.827 Base-Backbone interact. energy: -0.314 local terms energy: -146.838521 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -33.121 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: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -426.577564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.577564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.577564 (E_RNA) where: Base-Base interactions energy: -283.526 where: short stacking energy: -125.589 Base-Backbone interact. energy: -0.394 local terms energy: -142.656980 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -30.841 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -383.330587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.330587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.330587 (E_RNA) where: Base-Base interactions energy: -248.622 where: short stacking energy: -109.479 Base-Backbone interact. energy: -1.182 local terms energy: -133.526080 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -415.327743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.327743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.327743 (E_RNA) where: Base-Base interactions energy: -288.881 where: short stacking energy: -122.938 Base-Backbone interact. energy: -0.129 local terms energy: -126.317651 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -602.942464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.942464 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -188.305 Base-Backbone interact. energy: -0.618 local terms energy: -171.725381 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -24.517 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: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -603.566375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.566375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.566375 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -181.464 Base-Backbone interact. energy: -0.640 local terms energy: -182.539995 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -593.054208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.054208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.054208 (E_RNA) where: Base-Base interactions energy: -420.832 where: short stacking energy: -181.152 Base-Backbone interact. energy: -0.421 local terms energy: -171.801385 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.448 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: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -542.682339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.682339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.682339 (E_RNA) where: Base-Base interactions energy: -382.582 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.278 local terms energy: -159.821828 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.407 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -528.035550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.035550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.035550 (E_RNA) where: Base-Base interactions energy: -359.445 where: short stacking energy: -162.422 Base-Backbone interact. energy: -1.959 local terms energy: -166.631277 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.198 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: 369 Temperature: 1.150000 Total energy: -439.173939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.173939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.173939 (E_RNA) where: Base-Base interactions energy: -302.413 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.675 local terms energy: -136.086204 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -455.928245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.928245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.928245 (E_RNA) where: Base-Base interactions energy: -325.848 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.520 local terms energy: -129.560116 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -402.621164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.621164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.621164 (E_RNA) where: Base-Base interactions energy: -290.465 where: short stacking energy: -125.946 Base-Backbone interact. energy: 0.304 local terms energy: -112.459565 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -379.923966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.923966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.923966 (E_RNA) where: Base-Base interactions energy: -265.200 where: short stacking energy: -108.201 Base-Backbone interact. energy: 2.195 local terms energy: -116.919104 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -382.221929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.221929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.221929 (E_RNA) where: Base-Base interactions energy: -249.960 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.893 local terms energy: -131.368164 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -27.882 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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -616.135006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.135006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.135006 (E_RNA) where: Base-Base interactions energy: -447.614 where: short stacking energy: -185.849 Base-Backbone interact. energy: -0.303 local terms energy: -168.217959 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -594.609665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.609665 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -183.913 Base-Backbone interact. energy: -0.134 local terms energy: -180.359920 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -57.106 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -575.800436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800436 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.059 local terms energy: -168.308438 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -546.124101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.124101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.124101 (E_RNA) where: Base-Base interactions energy: -378.481 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.956 local terms energy: -166.687429 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -45.329 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: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -527.887669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.887669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.887669 (E_RNA) where: Base-Base interactions energy: -365.570 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.526 local terms energy: -161.791406 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -417.430821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.430821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.430821 (E_RNA) where: Base-Base interactions energy: -293.066 where: short stacking energy: -131.729 Base-Backbone interact. energy: -1.464 local terms energy: -122.900183 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -466.173258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.173258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.173258 (E_RNA) where: Base-Base interactions energy: -321.270 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.905 local terms energy: -143.998257 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -432.636058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.636058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.636058 (E_RNA) where: Base-Base interactions energy: -300.671 where: short stacking energy: -133.408 Base-Backbone interact. energy: -0.897 local terms energy: -131.068164 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -362.584298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.584298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.584298 (E_RNA) where: Base-Base interactions energy: -246.410 where: short stacking energy: -109.135 Base-Backbone interact. energy: -0.618 local terms energy: -115.556148 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -343.363949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.363949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.363949 (E_RNA) where: Base-Base interactions energy: -232.055 where: short stacking energy: -115.963 Base-Backbone interact. energy: -1.063 local terms energy: -110.245705 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -615.413283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.413283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.413283 (E_RNA) where: Base-Base interactions energy: -429.778 where: short stacking energy: -190.383 Base-Backbone interact. energy: -0.135 local terms energy: -185.499894 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -53.812 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: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -605.488749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.488749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488749 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.658 local terms energy: -186.078044 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -53.327 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: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -574.620534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.620534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.620534 (E_RNA) where: Base-Base interactions energy: -401.252 where: short stacking energy: -166.490 Base-Backbone interact. energy: 0.422 local terms energy: -173.789834 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -545.517594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.517594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.517594 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.129 local terms energy: -158.699891 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -532.243897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.243897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.243897 (E_RNA) where: Base-Base interactions energy: -360.509 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.285 local terms energy: -171.450244 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -52.104 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -487.221552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.221552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.221552 (E_RNA) where: Base-Base interactions energy: -349.963 where: short stacking energy: -145.999 Base-Backbone interact. energy: 0.086 local terms energy: -137.345017 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -10.078 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -429.231889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.231889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.231889 (E_RNA) where: Base-Base interactions energy: -295.983 where: short stacking energy: -129.423 Base-Backbone interact. energy: -1.041 local terms energy: -132.207852 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -33.452 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: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -438.269615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.269615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.269615 (E_RNA) where: Base-Base interactions energy: -303.778 where: short stacking energy: -123.176 Base-Backbone interact. energy: 0.637 local terms energy: -135.128905 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -366.997696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.997696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.997696 (E_RNA) where: Base-Base interactions energy: -233.640 where: short stacking energy: -104.371 Base-Backbone interact. energy: 0.414 local terms energy: -133.771441 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -291.575284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.575284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.575284 (E_RNA) where: Base-Base interactions energy: -194.707 where: short stacking energy: -81.418 Base-Backbone interact. energy: -1.392 local terms energy: -95.476171 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -618.634880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.634880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.634880 (E_RNA) where: Base-Base interactions energy: -444.374 where: short stacking energy: -196.047 Base-Backbone interact. energy: -0.495 local terms energy: -173.765562 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -603.130266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.130266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.130266 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -176.119 Base-Backbone interact. energy: -0.019 local terms energy: -181.470303 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -30.381 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: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -557.732312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.732312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.732312 (E_RNA) where: Base-Base interactions energy: -387.114 where: short stacking energy: -177.973 Base-Backbone interact. energy: -0.208 local terms energy: -170.409722 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -566.735406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.735406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.735406 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -182.511 Base-Backbone interact. energy: -0.994 local terms energy: -165.153290 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -516.409202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.409202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.409202 (E_RNA) where: Base-Base interactions energy: -353.884 where: short stacking energy: -148.030 Base-Backbone interact. energy: -0.180 local terms energy: -162.345528 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -41.981 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: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -516.691484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.691484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.691484 (E_RNA) where: Base-Base interactions energy: -351.546 where: short stacking energy: -156.680 Base-Backbone interact. energy: 1.254 local terms energy: -166.399250 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -463.387165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.387165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.387165 (E_RNA) where: Base-Base interactions energy: -318.167 where: short stacking energy: -137.365 Base-Backbone interact. energy: -0.748 local terms energy: -144.472330 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -399.839890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.839890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.839890 (E_RNA) where: Base-Base interactions energy: -259.095 where: short stacking energy: -109.824 Base-Backbone interact. energy: -0.177 local terms energy: -140.567009 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -353.350605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.350605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.350605 (E_RNA) where: Base-Base interactions energy: -240.470 where: short stacking energy: -109.660 Base-Backbone interact. energy: -1.246 local terms energy: -111.635279 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -299.137400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.137400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.137400 (E_RNA) where: Base-Base interactions energy: -184.858 where: short stacking energy: -98.988 Base-Backbone interact. energy: -0.422 local terms energy: -113.857546 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -606.971367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.971367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971367 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -183.100 Base-Backbone interact. energy: -1.192 local terms energy: -181.699922 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -51.354 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -590.075643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.075643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075643 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -174.791 Base-Backbone interact. energy: -0.642 local terms energy: -179.013398 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -55.244 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -550.257961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.257961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.257961 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -171.180 Base-Backbone interact. energy: 0.828 local terms energy: -166.660401 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -492.025355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.025355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.025355 (E_RNA) where: Base-Base interactions energy: -334.212 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.786 local terms energy: -157.027328 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -527.254242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.254242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.254242 (E_RNA) where: Base-Base interactions energy: -372.878 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.233 local terms energy: -154.143989 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -45.234 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: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -486.207839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.207839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.207839 (E_RNA) where: Base-Base interactions energy: -336.073 where: short stacking energy: -138.882 Base-Backbone interact. energy: -0.036 local terms energy: -150.099119 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -458.178786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.178786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.178786 (E_RNA) where: Base-Base interactions energy: -328.966 where: short stacking energy: -143.930 Base-Backbone interact. energy: 1.691 local terms energy: -130.903683 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -409.371518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.371518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.371518 (E_RNA) where: Base-Base interactions energy: -283.021 where: short stacking energy: -114.259 Base-Backbone interact. energy: -0.568 local terms energy: -125.782620 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -18.274 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: 373 Temperature: 1.300000 Total energy: -358.542381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.542381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.542381 (E_RNA) where: Base-Base interactions energy: -250.680 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.376 local terms energy: -107.486407 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -319.865207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.865207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.865207 (E_RNA) where: Base-Base interactions energy: -210.625 where: short stacking energy: -106.447 Base-Backbone interact. energy: 0.478 local terms energy: -109.718072 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -611.065712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.065712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.065712 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -191.103 Base-Backbone interact. energy: -0.020 local terms energy: -185.570367 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -26.117 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: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -607.395524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.395524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.395524 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -178.065 Base-Backbone interact. energy: -0.974 local terms energy: -180.041310 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -556.833594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.833594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.833594 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.244 local terms energy: -179.016615 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -492.275940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.275940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.275940 (E_RNA) where: Base-Base interactions energy: -334.856 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.032 local terms energy: -157.388028 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -543.394236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.394236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.394236 (E_RNA) where: Base-Base interactions energy: -393.817 where: short stacking energy: -153.262 Base-Backbone interact. energy: 1.950 local terms energy: -151.526945 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -37.977 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: 374 Temperature: 1.150000 Total energy: -436.914168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.914168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.914168 (E_RNA) where: Base-Base interactions energy: -296.809 where: short stacking energy: -140.997 Base-Backbone interact. energy: -1.555 local terms energy: -138.549957 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -475.195387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.195387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.195387 (E_RNA) where: Base-Base interactions energy: -332.231 where: short stacking energy: -142.760 Base-Backbone interact. energy: 0.957 local terms energy: -143.921456 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -28.226 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -391.981733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.981733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.981733 (E_RNA) where: Base-Base interactions energy: -248.745 where: short stacking energy: -120.574 Base-Backbone interact. energy: -1.166 local terms energy: -142.070336 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -349.075355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.075355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.075355 (E_RNA) where: Base-Base interactions energy: -229.201 where: short stacking energy: -98.772 Base-Backbone interact. energy: -0.524 local terms energy: -119.350375 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -349.045740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.045740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.045740 (E_RNA) where: Base-Base interactions energy: -216.497 where: short stacking energy: -106.773 Base-Backbone interact. energy: -1.475 local terms energy: -131.072959 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -27.055 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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -612.325288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.325288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.325288 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -187.361 Base-Backbone interact. energy: -0.122 local terms energy: -181.623219 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -52.200 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: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -596.852991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.852991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.852991 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -177.840 Base-Backbone interact. energy: 0.223 local terms energy: -180.048679 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -56.805 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -564.393438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.393438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393438 (E_RNA) where: Base-Base interactions energy: -396.658 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.136 local terms energy: -167.599360 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -51.000 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: 375 Temperature: 1.050000 Total energy: -567.244801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.244801 (E_RNA) where: Base-Base interactions energy: -397.417 where: short stacking energy: -174.283 Base-Backbone interact. energy: 1.645 local terms energy: -171.472357 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -26.662 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: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -494.373817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.373817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.373817 (E_RNA) where: Base-Base interactions energy: -341.520 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.036 local terms energy: -152.818108 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -470.101466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.101466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.101466 (E_RNA) where: Base-Base interactions energy: -322.270 where: short stacking energy: -137.677 Base-Backbone interact. energy: -2.389 local terms energy: -145.441754 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -450.637382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.637382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.637382 (E_RNA) where: Base-Base interactions energy: -306.599 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.253 local terms energy: -143.785163 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -389.098545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.098545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.098545 (E_RNA) where: Base-Base interactions energy: -258.640 where: short stacking energy: -104.434 Base-Backbone interact. energy: 2.349 local terms energy: -132.807166 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -374.373161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.373161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.373161 (E_RNA) where: Base-Base interactions energy: -248.347 where: short stacking energy: -122.902 Base-Backbone interact. energy: 0.621 local terms energy: -126.647764 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -20.967 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: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -300.939390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.939390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.939390 (E_RNA) where: Base-Base interactions energy: -194.889 where: short stacking energy: -90.441 Base-Backbone interact. energy: -0.503 local terms energy: -105.547701 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -603.521522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.521522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.521522 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -186.719 Base-Backbone interact. energy: -0.317 local terms energy: -180.494376 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -591.246007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.246007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.246007 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -176.132 Base-Backbone interact. energy: -0.072 local terms energy: -175.493001 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -55.628 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: 376 Temperature: 1.000000 Total energy: -572.447357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.447357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447357 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -180.707 Base-Backbone interact. energy: -0.016 local terms energy: -162.530803 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.577 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: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -551.388501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.388501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.388501 (E_RNA) where: Base-Base interactions energy: -377.996 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.179 local terms energy: -173.213899 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -514.523268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.523268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.523268 (E_RNA) where: Base-Base interactions energy: -365.834 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.736 local terms energy: -147.952822 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -16.532 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -485.345287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.345287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.345287 (E_RNA) where: Base-Base interactions energy: -344.898 where: short stacking energy: -147.568 Base-Backbone interact. energy: -1.376 local terms energy: -139.071066 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -38.894 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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -459.045936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.045936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.045936 (E_RNA) where: Base-Base interactions energy: -299.023 where: short stacking energy: -130.357 Base-Backbone interact. energy: -0.190 local terms energy: -159.833161 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -31.780 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: 376 Temperature: 1.250000 Total energy: -407.261521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.261521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.261521 (E_RNA) where: Base-Base interactions energy: -281.227 where: short stacking energy: -127.320 Base-Backbone interact. energy: -0.894 local terms energy: -125.140275 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -23.733 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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -351.479934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.479934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.479934 (E_RNA) where: Base-Base interactions energy: -229.543 where: short stacking energy: -94.486 Base-Backbone interact. energy: -0.596 local terms energy: -121.340377 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -326.373346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.373346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.373346 (E_RNA) where: Base-Base interactions energy: -192.191 where: short stacking energy: -87.645 Base-Backbone interact. energy: 0.170 local terms energy: -134.352272 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -20.542 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: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -584.627750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.627750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.627750 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.391 local terms energy: -170.326236 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -590.057984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.057984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.057984 (E_RNA) where: Base-Base interactions energy: -424.870 where: short stacking energy: -173.603 Base-Backbone interact. energy: 1.645 local terms energy: -166.833485 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -40.343 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: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -590.857821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.857821 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -174.847 Base-Backbone interact. energy: -0.422 local terms energy: -173.406181 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -57.766 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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -523.066734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.066734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.066734 (E_RNA) where: Base-Base interactions energy: -365.914 where: short stacking energy: -162.355 Base-Backbone interact. energy: -1.982 local terms energy: -155.170892 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -553.002197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.002197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.002197 (E_RNA) where: Base-Base interactions energy: -389.960 where: short stacking energy: -180.120 Base-Backbone interact. energy: -0.295 local terms energy: -162.747129 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -462.637298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.637298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.637298 (E_RNA) where: Base-Base interactions energy: -313.887 where: short stacking energy: -150.923 Base-Backbone interact. energy: -2.976 local terms energy: -145.774602 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -459.952306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.952306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.952306 (E_RNA) where: Base-Base interactions energy: -329.279 where: short stacking energy: -133.097 Base-Backbone interact. energy: -0.333 local terms energy: -130.340443 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -371.849055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.849055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.849055 (E_RNA) where: Base-Base interactions energy: -254.602 where: short stacking energy: -112.913 Base-Backbone interact. energy: -1.130 local terms energy: -116.117136 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -386.645599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.645599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.645599 (E_RNA) where: Base-Base interactions energy: -263.784 where: short stacking energy: -119.988 Base-Backbone interact. energy: 0.763 local terms energy: -123.624610 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -19.645 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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -311.367687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.367687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.367687 (E_RNA) where: Base-Base interactions energy: -192.982 where: short stacking energy: -95.728 Base-Backbone interact. energy: -0.078 local terms energy: -118.307345 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -12.470 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: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -594.753747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.753747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.753747 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -184.935 Base-Backbone interact. energy: 2.422 local terms energy: -171.159518 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -584.197600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.197600 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -183.114 Base-Backbone interact. energy: -0.234 local terms energy: -167.256538 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -582.829449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.829449 (E_RNA) where: Base-Base interactions energy: -405.812 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.031 local terms energy: -176.986233 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -532.885772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.885772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.885772 (E_RNA) where: Base-Base interactions energy: -377.466 where: short stacking energy: -159.687 Base-Backbone interact. energy: -1.051 local terms energy: -154.368556 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -541.337668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.337668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337668 (E_RNA) where: Base-Base interactions energy: -371.380 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.003 local terms energy: -169.955027 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -465.059183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.059183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.059183 (E_RNA) where: Base-Base interactions energy: -327.900 where: short stacking energy: -148.144 Base-Backbone interact. energy: 0.513 local terms energy: -137.672074 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -29.484 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: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -400.399906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.399906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.399906 (E_RNA) where: Base-Base interactions energy: -262.291 where: short stacking energy: -126.754 Base-Backbone interact. energy: -0.641 local terms energy: -137.467845 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -462.585508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.585508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.585508 (E_RNA) where: Base-Base interactions energy: -321.875 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.399 local terms energy: -140.311923 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -359.948908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.948908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.948908 (E_RNA) where: Base-Base interactions energy: -239.408 where: short stacking energy: -112.154 Base-Backbone interact. energy: 0.475 local terms energy: -121.015249 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -320.955033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.955033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.955033 (E_RNA) where: Base-Base interactions energy: -216.142 where: short stacking energy: -101.774 Base-Backbone interact. energy: 0.055 local terms energy: -104.867650 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -603.518283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.518283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.518283 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -192.503 Base-Backbone interact. energy: -0.082 local terms energy: -173.787830 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -597.569352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.569352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.569352 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -179.837 Base-Backbone interact. energy: -0.302 local terms energy: -178.632907 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -564.475512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.475512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475512 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.769 local terms energy: -156.574078 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -555.595545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.595545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.595545 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.120 local terms energy: -172.191008 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -45.317 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -511.198055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.198055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.198055 (E_RNA) where: Base-Base interactions energy: -352.816 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.524 local terms energy: -157.857395 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -491.867923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.867923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.867923 (E_RNA) where: Base-Base interactions energy: -339.044 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.342 local terms energy: -152.481663 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -38.265 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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -390.980173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.980173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.980173 (E_RNA) where: Base-Base interactions energy: -259.825 where: short stacking energy: -126.793 Base-Backbone interact. energy: 0.340 local terms energy: -131.495282 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -440.990049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.990049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.990049 (E_RNA) where: Base-Base interactions energy: -308.161 where: short stacking energy: -132.329 Base-Backbone interact. energy: 2.773 local terms energy: -135.602137 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -360.323116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.323116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.323116 (E_RNA) where: Base-Base interactions energy: -232.468 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.220 local terms energy: -127.635312 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -303.781336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.781336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.781336 (E_RNA) where: Base-Base interactions energy: -184.520 where: short stacking energy: -84.255 Base-Backbone interact. energy: 1.068 local terms energy: -120.329507 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -603.388881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.388881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388881 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -174.450 Base-Backbone interact. energy: 0.024 local terms energy: -178.572409 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -589.732905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.732905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732905 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -182.741 Base-Backbone interact. energy: 1.005 local terms energy: -178.782913 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -53.145 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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -574.993099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.993099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.993099 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -167.432 Base-Backbone interact. energy: 0.680 local terms energy: -178.812209 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -580.677285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.677285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677285 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -170.484 Base-Backbone interact. energy: 0.303 local terms energy: -168.485372 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.555 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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -491.303371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.303371 (E_RNA) where: Base-Base interactions energy: -338.239 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.089 local terms energy: -152.974963 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -489.668592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.668592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.668592 (E_RNA) where: Base-Base interactions energy: -334.115 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.881 local terms energy: -154.672582 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -461.511145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.511145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.511145 (E_RNA) where: Base-Base interactions energy: -316.794 where: short stacking energy: -143.133 Base-Backbone interact. energy: -0.893 local terms energy: -143.824771 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -36.502 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: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -371.342172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.342172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.342172 (E_RNA) where: Base-Base interactions energy: -241.147 where: short stacking energy: -93.039 Base-Backbone interact. energy: 0.635 local terms energy: -130.829784 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -334.853375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.853375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.853375 (E_RNA) where: Base-Base interactions energy: -216.989 where: short stacking energy: -119.733 Base-Backbone interact. energy: 0.779 local terms energy: -118.643253 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -360.849154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.849154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.849154 (E_RNA) where: Base-Base interactions energy: -236.129 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.737 local terms energy: -123.983018 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -606.783938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.783938 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -178.303 Base-Backbone interact. energy: -0.001 local terms energy: -180.051385 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -53.956 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: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -595.199985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.199985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.199985 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -182.092 Base-Backbone interact. energy: -0.989 local terms energy: -178.493647 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.960 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: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -565.291846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.291846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.291846 (E_RNA) where: Base-Base interactions energy: -397.770 where: short stacking energy: -176.003 Base-Backbone interact. energy: -0.584 local terms energy: -166.937954 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -18.933 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -585.576889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.576889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576889 (E_RNA) where: Base-Base interactions energy: -416.497 where: short stacking energy: -182.303 Base-Backbone interact. energy: -0.167 local terms energy: -168.912948 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -516.075739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.075739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.075739 (E_RNA) where: Base-Base interactions energy: -356.534 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.838 local terms energy: -158.702859 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -45.848 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: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -512.367826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.367826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.367826 (E_RNA) where: Base-Base interactions energy: -362.533 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.212 local terms energy: -149.622242 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -39.502 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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -463.503809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.503809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.503809 (E_RNA) where: Base-Base interactions energy: -332.468 where: short stacking energy: -127.449 Base-Backbone interact. energy: 1.054 local terms energy: -132.090316 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -384.008142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.008142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.008142 (E_RNA) where: Base-Base interactions energy: -259.354 where: short stacking energy: -128.431 Base-Backbone interact. energy: -1.420 local terms energy: -123.234272 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -339.988098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.988098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.988098 (E_RNA) where: Base-Base interactions energy: -227.722 where: short stacking energy: -107.836 Base-Backbone interact. energy: -0.773 local terms energy: -111.493168 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -355.360297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.360297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.360297 (E_RNA) where: Base-Base interactions energy: -239.048 where: short stacking energy: -100.812 Base-Backbone interact. energy: -0.804 local terms energy: -115.507951 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -603.410506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.410506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.410506 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -176.714 Base-Backbone interact. energy: -0.940 local terms energy: -164.333402 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.795 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: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -596.487514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.487514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.487514 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -183.311 Base-Backbone interact. energy: 0.507 local terms energy: -176.146981 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -597.155100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.155100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.155100 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -190.168 Base-Backbone interact. energy: -1.458 local terms energy: -168.754566 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -572.339399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339399 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -176.119 Base-Backbone interact. energy: -0.778 local terms energy: -174.404940 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -518.271994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.271994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.271994 (E_RNA) where: Base-Base interactions energy: -354.420 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.337 local terms energy: -163.514886 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -48.395 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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -499.845419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.845419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.845419 (E_RNA) where: Base-Base interactions energy: -347.882 where: short stacking energy: -151.669 Base-Backbone interact. energy: -1.002 local terms energy: -150.960990 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -455.230477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.230477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.230477 (E_RNA) where: Base-Base interactions energy: -318.790 where: short stacking energy: -128.650 Base-Backbone interact. energy: 0.931 local terms energy: -137.371412 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -28.928 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: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -403.190233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.190233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.190233 (E_RNA) where: Base-Base interactions energy: -277.431 where: short stacking energy: -116.682 Base-Backbone interact. energy: -0.275 local terms energy: -125.484106 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -16.578 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: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -361.754225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.754225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.754225 (E_RNA) where: Base-Base interactions energy: -247.469 where: short stacking energy: -99.423 Base-Backbone interact. energy: 0.785 local terms energy: -115.069675 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -328.669422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.669422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.669422 (E_RNA) where: Base-Base interactions energy: -209.021 where: short stacking energy: -94.028 Base-Backbone interact. energy: -0.161 local terms energy: -119.487378 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -605.417669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.417669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417669 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -181.371 Base-Backbone interact. energy: -0.142 local terms energy: -177.260855 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.932 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -585.193291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.193291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.193291 (E_RNA) where: Base-Base interactions energy: -409.322 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.231 local terms energy: -175.640587 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -579.424829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.424829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424829 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -176.516 Base-Backbone interact. energy: -0.807 local terms energy: -160.260647 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -569.005774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.005774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.005774 (E_RNA) where: Base-Base interactions energy: -402.114 where: short stacking energy: -171.700 Base-Backbone interact. energy: -2.243 local terms energy: -164.648733 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -500.215245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.215245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.215245 (E_RNA) where: Base-Base interactions energy: -352.044 where: short stacking energy: -153.422 Base-Backbone interact. energy: 0.008 local terms energy: -148.179032 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -456.366679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.366679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.366679 (E_RNA) where: Base-Base interactions energy: -314.821 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.791 local terms energy: -140.754556 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -469.842789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.842789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.842789 (E_RNA) where: Base-Base interactions energy: -323.747 where: short stacking energy: -147.829 Base-Backbone interact. energy: -0.216 local terms energy: -145.879529 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -423.992566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.992566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.992566 (E_RNA) where: Base-Base interactions energy: -286.735 where: short stacking energy: -124.247 Base-Backbone interact. energy: -0.922 local terms energy: -136.336244 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -359.574688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.574688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.574688 (E_RNA) where: Base-Base interactions energy: -239.608 where: short stacking energy: -98.072 Base-Backbone interact. energy: -0.402 local terms energy: -119.564475 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -337.665592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.665592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.665592 (E_RNA) where: Base-Base interactions energy: -224.219 where: short stacking energy: -113.899 Base-Backbone interact. energy: -0.460 local terms energy: -112.986675 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -599.018530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.018530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018530 (E_RNA) where: Base-Base interactions energy: -420.487 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.350 local terms energy: -178.181441 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -47.345 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: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -589.628116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628116 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -176.163 Base-Backbone interact. energy: -0.276 local terms energy: -188.343275 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -594.534201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.534201 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -183.706 Base-Backbone interact. energy: -1.166 local terms energy: -176.452987 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -557.867341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.867341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.867341 (E_RNA) where: Base-Base interactions energy: -392.674 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.683 local terms energy: -164.510779 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -43.194 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: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -505.871980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.871980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.871980 (E_RNA) where: Base-Base interactions energy: -356.116 where: short stacking energy: -139.438 Base-Backbone interact. energy: 1.131 local terms energy: -150.887795 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -474.348086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.348086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.348086 (E_RNA) where: Base-Base interactions energy: -337.826 where: short stacking energy: -146.050 Base-Backbone interact. energy: -0.781 local terms energy: -135.741229 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -459.887288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.887288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.887288 (E_RNA) where: Base-Base interactions energy: -310.318 where: short stacking energy: -144.566 Base-Backbone interact. energy: -0.153 local terms energy: -149.416099 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -410.707957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.707957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.707957 (E_RNA) where: Base-Base interactions energy: -281.774 where: short stacking energy: -125.173 Base-Backbone interact. energy: -2.920 local terms energy: -126.013806 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -356.621139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.621139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.621139 (E_RNA) where: Base-Base interactions energy: -243.937 where: short stacking energy: -114.845 Base-Backbone interact. energy: -0.214 local terms energy: -112.469471 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -357.468336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.468336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.468336 (E_RNA) where: Base-Base interactions energy: -231.205 where: short stacking energy: -107.967 Base-Backbone interact. energy: -0.335 local terms energy: -125.928857 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -599.862821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.862821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.862821 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -176.198 Base-Backbone interact. energy: -0.564 local terms energy: -169.457710 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -46.044 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: 385 Temperature: 0.950000 Total energy: -592.857117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.857117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857117 (E_RNA) where: Base-Base interactions energy: -400.527 where: short stacking energy: -183.602 Base-Backbone interact. energy: -1.048 local terms energy: -191.281769 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -55.636 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -587.111245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111245 (E_RNA) where: Base-Base interactions energy: -410.350 where: short stacking energy: -178.202 Base-Backbone interact. energy: -1.045 local terms energy: -175.716153 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -575.389297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.389297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.389297 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -184.648 Base-Backbone interact. energy: 0.330 local terms energy: -167.368755 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -26.358 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: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -534.064399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.064399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.064399 (E_RNA) where: Base-Base interactions energy: -376.915 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.164 local terms energy: -156.986148 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -457.289613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.289613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.289613 (E_RNA) where: Base-Base interactions energy: -321.668 where: short stacking energy: -133.481 Base-Backbone interact. energy: -0.155 local terms energy: -135.466907 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -22.292 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: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -465.559006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.559006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.559006 (E_RNA) where: Base-Base interactions energy: -326.940 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.086 local terms energy: -138.532187 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -412.917627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.917627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.917627 (E_RNA) where: Base-Base interactions energy: -278.451 where: short stacking energy: -123.285 Base-Backbone interact. energy: 0.428 local terms energy: -134.895366 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -361.128955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.128955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.128955 (E_RNA) where: Base-Base interactions energy: -229.087 where: short stacking energy: -122.177 Base-Backbone interact. energy: -0.325 local terms energy: -131.716628 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -347.095820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.095820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.095820 (E_RNA) where: Base-Base interactions energy: -237.194 where: short stacking energy: -99.028 Base-Backbone interact. energy: -0.442 local terms energy: -109.459248 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -16.966 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -600.392321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.392321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392321 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -184.770 Base-Backbone interact. energy: -0.047 local terms energy: -171.653305 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -583.002717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.002717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.002717 (E_RNA) where: Base-Base interactions energy: -406.656 where: short stacking energy: -175.582 Base-Backbone interact. energy: -1.497 local terms energy: -174.848933 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -561.258724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.258724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.258724 (E_RNA) where: Base-Base interactions energy: -387.634 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.033 local terms energy: -173.591754 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -46.992 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: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -559.998106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.998106 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -172.040 Base-Backbone interact. energy: -1.909 local terms energy: -161.047580 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -44.190 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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -504.695246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.695246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.695246 (E_RNA) where: Base-Base interactions energy: -335.251 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.667 local terms energy: -168.777113 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -474.921298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.921298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.921298 (E_RNA) where: Base-Base interactions energy: -335.791 where: short stacking energy: -142.799 Base-Backbone interact. energy: 1.392 local terms energy: -140.523277 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -482.038188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.038188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.038188 (E_RNA) where: Base-Base interactions energy: -343.071 where: short stacking energy: -141.757 Base-Backbone interact. energy: 0.475 local terms energy: -139.442423 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -410.667159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.667159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.667159 (E_RNA) where: Base-Base interactions energy: -276.722 where: short stacking energy: -127.808 Base-Backbone interact. energy: -1.085 local terms energy: -132.860508 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -363.346002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.346002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.346002 (E_RNA) where: Base-Base interactions energy: -226.807 where: short stacking energy: -106.016 Base-Backbone interact. energy: -0.062 local terms energy: -136.477105 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -333.582212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.582212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.582212 (E_RNA) where: Base-Base interactions energy: -218.148 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.280 local terms energy: -115.154006 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -23.242 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: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -613.451304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.451304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.451304 (E_RNA) where: Base-Base interactions energy: -428.503 where: short stacking energy: -182.678 Base-Backbone interact. energy: -0.191 local terms energy: -184.757436 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -590.572674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572674 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -188.385 Base-Backbone interact. energy: 0.108 local terms energy: -177.557970 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -568.939089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.939089 (E_RNA) where: Base-Base interactions energy: -402.861 where: short stacking energy: -175.929 Base-Backbone interact. energy: -0.567 local terms energy: -165.510915 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -512.780737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.780737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.780737 (E_RNA) where: Base-Base interactions energy: -351.662 where: short stacking energy: -164.562 Base-Backbone interact. energy: 0.721 local terms energy: -161.838970 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -564.529991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.529991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.529991 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -178.205 Base-Backbone interact. energy: 2.114 local terms energy: -153.736776 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -49.852 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: 387 Temperature: 1.150000 Total energy: -485.408278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.408278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.408278 (E_RNA) where: Base-Base interactions energy: -336.012 where: short stacking energy: -148.647 Base-Backbone interact. energy: 0.310 local terms energy: -149.705927 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -458.845750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.845750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.845750 (E_RNA) where: Base-Base interactions energy: -320.004 where: short stacking energy: -123.531 Base-Backbone interact. energy: -0.843 local terms energy: -137.999531 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -397.023198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.023198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.023198 (E_RNA) where: Base-Base interactions energy: -256.146 where: short stacking energy: -108.893 Base-Backbone interact. energy: -0.276 local terms energy: -140.601131 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -22.389 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -348.078118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.078118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.078118 (E_RNA) where: Base-Base interactions energy: -229.742 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.730 local terms energy: -117.605901 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -303.202066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.202066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.202066 (E_RNA) where: Base-Base interactions energy: -196.040 where: short stacking energy: -92.234 Base-Backbone interact. energy: 1.048 local terms energy: -108.209748 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -601.190557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190557 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -191.534 Base-Backbone interact. energy: -0.317 local terms energy: -186.141648 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -590.637702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.637702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.637702 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -188.345 Base-Backbone interact. energy: -0.448 local terms energy: -164.945965 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -578.025021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.025021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025021 (E_RNA) where: Base-Base interactions energy: -402.670 where: short stacking energy: -175.477 Base-Backbone interact. energy: -0.272 local terms energy: -175.083632 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -524.604603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.604603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.604603 (E_RNA) where: Base-Base interactions energy: -363.291 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.830 local terms energy: -160.482834 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -21.774 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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -502.846912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.846912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.846912 (E_RNA) where: Base-Base interactions energy: -357.526 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.604 local terms energy: -144.717195 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -555.444377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.444377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.444377 (E_RNA) where: Base-Base interactions energy: -400.563 where: short stacking energy: -163.139 Base-Backbone interact. energy: 0.078 local terms energy: -154.959874 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -44.797 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: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -466.599154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.599154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.599154 (E_RNA) where: Base-Base interactions energy: -315.361 where: short stacking energy: -132.698 Base-Backbone interact. energy: 0.976 local terms energy: -152.213963 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -398.973916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.973916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.973916 (E_RNA) where: Base-Base interactions energy: -276.249 where: short stacking energy: -100.388 Base-Backbone interact. energy: -0.440 local terms energy: -122.284970 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -357.382478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.382478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.382478 (E_RNA) where: Base-Base interactions energy: -244.399 where: short stacking energy: -99.141 Base-Backbone interact. energy: 0.120 local terms energy: -113.103594 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -372.727672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.727672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.727672 (E_RNA) where: Base-Base interactions energy: -235.935 where: short stacking energy: -121.109 Base-Backbone interact. energy: 0.945 local terms energy: -137.737507 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -30.107 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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -590.619277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.619277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619277 (E_RNA) where: Base-Base interactions energy: -408.438 where: short stacking energy: -180.899 Base-Backbone interact. energy: -0.008 local terms energy: -182.173167 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -583.481970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.481970 (E_RNA) where: Base-Base interactions energy: -402.812 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.338 local terms energy: -180.332117 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -576.766611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.766611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.766611 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.799 local terms energy: -173.115594 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -529.629105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.629105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.629105 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.936 local terms energy: -158.473853 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -42.227 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -510.177260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.177260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.177260 (E_RNA) where: Base-Base interactions energy: -360.944 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.129 local terms energy: -149.104346 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -557.238730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.238730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.238730 (E_RNA) where: Base-Base interactions energy: -395.976 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.103 local terms energy: -161.160074 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -46.471 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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -470.037229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.037229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.037229 (E_RNA) where: Base-Base interactions energy: -329.187 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.641 local terms energy: -140.208626 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -370.604088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.604088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.604088 (E_RNA) where: Base-Base interactions energy: -247.435 where: short stacking energy: -110.502 Base-Backbone interact. energy: -0.260 local terms energy: -122.909142 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -19.879 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: 389 Temperature: 1.300000 Total energy: -385.945526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.945526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.945526 (E_RNA) where: Base-Base interactions energy: -272.225 where: short stacking energy: -115.077 Base-Backbone interact. energy: -0.833 local terms energy: -112.886703 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -397.237028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.237028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.237028 (E_RNA) where: Base-Base interactions energy: -280.968 where: short stacking energy: -106.501 Base-Backbone interact. energy: 1.586 local terms energy: -117.854536 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -605.650838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.650838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.650838 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -184.891 Base-Backbone interact. energy: -0.616 local terms energy: -184.019617 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -54.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -594.723536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.723536 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -177.661 Base-Backbone interact. energy: 0.187 local terms energy: -189.826217 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.847 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: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -596.661955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661955 (E_RNA) where: Base-Base interactions energy: -425.232 where: short stacking energy: -179.420 Base-Backbone interact. energy: -0.206 local terms energy: -171.223828 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -531.710740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.710740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.710740 (E_RNA) where: Base-Base interactions energy: -364.022 where: short stacking energy: -173.941 Base-Backbone interact. energy: 0.723 local terms energy: -168.411165 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -568.814851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.814851 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -175.678 Base-Backbone interact. energy: -0.272 local terms energy: -162.911924 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -482.395485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.395485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.395485 (E_RNA) where: Base-Base interactions energy: -329.527 where: short stacking energy: -141.794 Base-Backbone interact. energy: -0.177 local terms energy: -152.691916 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -462.331035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.331035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.331035 (E_RNA) where: Base-Base interactions energy: -335.460 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.802 local terms energy: -126.069263 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -387.592152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.592152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.592152 (E_RNA) where: Base-Base interactions energy: -269.289 where: short stacking energy: -108.368 Base-Backbone interact. energy: 0.922 local terms energy: -119.224546 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -416.591226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.591226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.591226 (E_RNA) where: Base-Base interactions energy: -277.903 where: short stacking energy: -109.693 Base-Backbone interact. energy: 2.382 local terms energy: -141.070590 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -22.780 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -363.126833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.126833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.126833 (E_RNA) where: Base-Base interactions energy: -251.984 where: short stacking energy: -107.767 Base-Backbone interact. energy: -0.701 local terms energy: -110.441990 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -16.018 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -603.058376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.058376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.058376 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -177.088 Base-Backbone interact. energy: 0.107 local terms energy: -181.508460 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -600.007442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.007442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.007442 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -180.422 Base-Backbone interact. energy: -0.322 local terms energy: -168.454170 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -575.438705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.438705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.438705 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -178.216 Base-Backbone interact. energy: -0.302 local terms energy: -167.566209 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -570.675549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.675549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.675549 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.829 local terms energy: -171.204408 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -45.238 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: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -537.311786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.311786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.311786 (E_RNA) where: Base-Base interactions energy: -376.965 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.518 local terms energy: -159.828234 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -497.828521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.828521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.828521 (E_RNA) where: Base-Base interactions energy: -352.766 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.018 local terms energy: -145.044431 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -39.545 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -452.668114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.668114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.668114 (E_RNA) where: Base-Base interactions energy: -322.466 where: short stacking energy: -134.205 Base-Backbone interact. energy: 0.243 local terms energy: -130.445064 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -434.272887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.272887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.272887 (E_RNA) where: Base-Base interactions energy: -296.139 where: short stacking energy: -121.028 Base-Backbone interact. energy: 0.143 local terms energy: -138.277083 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -411.181373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.181373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.181373 (E_RNA) where: Base-Base interactions energy: -277.373 where: short stacking energy: -128.053 Base-Backbone interact. energy: 1.007 local terms energy: -134.815274 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -378.362414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.362414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.362414 (E_RNA) where: Base-Base interactions energy: -267.442 where: short stacking energy: -121.758 Base-Backbone interact. energy: 4.761 local terms energy: -115.681260 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -601.409842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.409842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.409842 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -181.561 Base-Backbone interact. energy: -0.407 local terms energy: -180.829981 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -55.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -595.310495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.310495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.310495 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -178.053 Base-Backbone interact. energy: -1.092 local terms energy: -174.685111 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -584.426397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.426397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.426397 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.654 local terms energy: -166.007462 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.933 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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -564.576373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.576373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.576373 (E_RNA) where: Base-Base interactions energy: -395.754 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.127 local terms energy: -168.695105 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -21.312 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: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -499.139007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.139007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.139007 (E_RNA) where: Base-Base interactions energy: -350.879 where: short stacking energy: -148.002 Base-Backbone interact. energy: -0.071 local terms energy: -148.189419 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -15.968 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: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -521.784728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.784728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.784728 (E_RNA) where: Base-Base interactions energy: -355.151 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.366 local terms energy: -166.267695 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -448.353515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.353515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.353515 (E_RNA) where: Base-Base interactions energy: -306.214 where: short stacking energy: -123.790 Base-Backbone interact. energy: -0.178 local terms energy: -141.961656 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -429.944789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.944789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.944789 (E_RNA) where: Base-Base interactions energy: -283.820 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.632 local terms energy: -145.493422 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -379.014003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.014003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.014003 (E_RNA) where: Base-Base interactions energy: -263.367 where: short stacking energy: -104.821 Base-Backbone interact. energy: 0.566 local terms energy: -116.213078 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -366.030114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.030114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.030114 (E_RNA) where: Base-Base interactions energy: -235.249 where: short stacking energy: -100.388 Base-Backbone interact. energy: -0.147 local terms energy: -130.634192 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -612.591993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.591993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.591993 (E_RNA) where: Base-Base interactions energy: -426.524 where: short stacking energy: -183.404 Base-Backbone interact. energy: -0.557 local terms energy: -185.511788 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -599.583780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.583780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.583780 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -181.979 Base-Backbone interact. energy: -0.004 local terms energy: -178.195283 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -55.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -569.777747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.777747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777747 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -175.169 Base-Backbone interact. energy: -0.021 local terms energy: -166.881696 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -19.852 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: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -559.584593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584593 (E_RNA) where: Base-Base interactions energy: -400.116 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.664 local terms energy: -158.804682 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -44.377 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -486.528768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.528768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.528768 (E_RNA) where: Base-Base interactions energy: -325.284 where: short stacking energy: -147.657 Base-Backbone interact. energy: -1.099 local terms energy: -160.145150 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -509.028882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.028882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.028882 (E_RNA) where: Base-Base interactions energy: -348.263 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.357 local terms energy: -160.409127 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -46.233 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: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -439.869939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.869939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.869939 (E_RNA) where: Base-Base interactions energy: -304.743 where: short stacking energy: -119.738 Base-Backbone interact. energy: 5.988 local terms energy: -141.114545 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -459.809245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.809245 (E_RNA) where: Base-Base interactions energy: -314.950 where: short stacking energy: -127.889 Base-Backbone interact. energy: 0.997 local terms energy: -145.855923 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -388.781808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.781808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.781808 (E_RNA) where: Base-Base interactions energy: -248.532 where: short stacking energy: -119.442 Base-Backbone interact. energy: -0.507 local terms energy: -139.742011 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -27.483 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: 393 Temperature: 1.350000 Total energy: -355.820308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.820308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.820308 (E_RNA) where: Base-Base interactions energy: -238.404 where: short stacking energy: -98.567 Base-Backbone interact. energy: -0.976 local terms energy: -116.440354 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -604.702467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.702467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.702467 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -183.622 Base-Backbone interact. energy: -0.057 local terms energy: -185.356677 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -25.872 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: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -594.338952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.338952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338952 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -183.975 Base-Backbone interact. energy: -0.258 local terms energy: -174.051815 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -54.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -566.752601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.752601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.752601 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -178.743 Base-Backbone interact. energy: -0.039 local terms energy: -166.497746 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -572.595534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.595534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.595534 (E_RNA) where: Base-Base interactions energy: -411.920 where: short stacking energy: -175.330 Base-Backbone interact. energy: -1.564 local terms energy: -159.111590 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -513.332267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.332267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.332267 (E_RNA) where: Base-Base interactions energy: -348.484 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.597 local terms energy: -164.251067 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -485.071392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.071392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.071392 (E_RNA) where: Base-Base interactions energy: -342.183 where: short stacking energy: -158.273 Base-Backbone interact. energy: -1.212 local terms energy: -141.675596 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -476.657830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.657830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.657830 (E_RNA) where: Base-Base interactions energy: -325.814 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.888 local terms energy: -149.955202 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -433.984076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.984076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.984076 (E_RNA) where: Base-Base interactions energy: -293.796 where: short stacking energy: -125.559 Base-Backbone interact. energy: -0.282 local terms energy: -139.906434 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -386.733833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.733833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.733833 (E_RNA) where: Base-Base interactions energy: -270.094 where: short stacking energy: -116.474 Base-Backbone interact. energy: 3.679 local terms energy: -120.318796 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -362.063090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.063090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.063090 (E_RNA) where: Base-Base interactions energy: -243.216 where: short stacking energy: -109.947 Base-Backbone interact. energy: -0.559 local terms energy: -118.288310 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -19.403 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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -604.794901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.794901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.794901 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -188.651 Base-Backbone interact. energy: -0.218 local terms energy: -173.315079 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.655 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: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -575.952680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.952680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.952680 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -177.019 Base-Backbone interact. energy: -0.463 local terms energy: -168.272965 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -565.432238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.432238 (E_RNA) where: Base-Base interactions energy: -404.463 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.075 local terms energy: -160.894039 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -573.604591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.604591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.604591 (E_RNA) where: Base-Base interactions energy: -399.478 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.974 local terms energy: -173.152596 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -47.399 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -507.547385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.547385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.547385 (E_RNA) where: Base-Base interactions energy: -353.297 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.369 local terms energy: -153.881016 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -482.229441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.229441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.229441 (E_RNA) where: Base-Base interactions energy: -332.544 where: short stacking energy: -140.655 Base-Backbone interact. energy: 1.447 local terms energy: -151.131852 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -37.741 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -495.498460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.498460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.498460 (E_RNA) where: Base-Base interactions energy: -346.975 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.875 local terms energy: -147.647746 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -442.039194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.039194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.039194 (E_RNA) where: Base-Base interactions energy: -319.081 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.617 local terms energy: -122.341363 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -33.937 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -396.609452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.609452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.609452 (E_RNA) where: Base-Base interactions energy: -264.020 where: short stacking energy: -124.974 Base-Backbone interact. energy: -0.212 local terms energy: -132.378120 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -339.546243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.546243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.546243 (E_RNA) where: Base-Base interactions energy: -213.954 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.355 local terms energy: -125.237703 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -600.458088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.458088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.458088 (E_RNA) where: Base-Base interactions energy: -437.377 where: short stacking energy: -179.315 Base-Backbone interact. energy: -0.358 local terms energy: -162.722905 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.354 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: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -599.091525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.091525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.091525 (E_RNA) where: Base-Base interactions energy: -409.318 where: short stacking energy: -179.198 Base-Backbone interact. energy: -0.775 local terms energy: -188.998481 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -54.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -575.326408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.326408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.326408 (E_RNA) where: Base-Base interactions energy: -399.760 where: short stacking energy: -173.999 Base-Backbone interact. energy: -1.327 local terms energy: -174.239507 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -46.317 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: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -565.921730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.921730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.921730 (E_RNA) where: Base-Base interactions energy: -401.155 where: short stacking energy: -176.144 Base-Backbone interact. energy: 0.412 local terms energy: -165.178777 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.326 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -507.810536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.810536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.810536 (E_RNA) where: Base-Base interactions energy: -343.230 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.401 local terms energy: -164.179103 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -487.790071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.790071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.790071 (E_RNA) where: Base-Base interactions energy: -338.476 where: short stacking energy: -140.952 Base-Backbone interact. energy: 0.249 local terms energy: -149.563542 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -39.793 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: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -480.573747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.573747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.573747 (E_RNA) where: Base-Base interactions energy: -337.656 where: short stacking energy: -135.402 Base-Backbone interact. energy: 1.145 local terms energy: -144.062391 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -447.255805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.255805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.255805 (E_RNA) where: Base-Base interactions energy: -316.040 where: short stacking energy: -125.583 Base-Backbone interact. energy: -0.390 local terms energy: -130.824892 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -29.674 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: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -377.205260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.205260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.205260 (E_RNA) where: Base-Base interactions energy: -250.352 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.081 local terms energy: -126.772566 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -21.828 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: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -359.395389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.395389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.395389 (E_RNA) where: Base-Base interactions energy: -248.566 where: short stacking energy: -113.514 Base-Backbone interact. energy: -0.647 local terms energy: -110.181512 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -614.982401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.982401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.982401 (E_RNA) where: Base-Base interactions energy: -440.562 where: short stacking energy: -183.641 Base-Backbone interact. energy: -0.245 local terms energy: -174.175841 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -595.427447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.427447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.427447 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -177.853 Base-Backbone interact. energy: -0.325 local terms energy: -181.227794 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -582.843102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.843102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843102 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -185.308 Base-Backbone interact. energy: -0.740 local terms energy: -170.531107 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -54.317 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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -543.005499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.005499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.005499 (E_RNA) where: Base-Base interactions energy: -391.703 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.324 local terms energy: -150.978509 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -514.844385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.844385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.844385 (E_RNA) where: Base-Base interactions energy: -349.557 where: short stacking energy: -140.721 Base-Backbone interact. energy: -2.903 local terms energy: -162.384082 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -44.351 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: 397 Temperature: 1.150000 Total energy: -500.665565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.665565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.665565 (E_RNA) where: Base-Base interactions energy: -352.154 where: short stacking energy: -151.310 Base-Backbone interact. energy: -1.313 local terms energy: -147.198567 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -459.228236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.228236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.228236 (E_RNA) where: Base-Base interactions energy: -332.552 where: short stacking energy: -127.709 Base-Backbone interact. energy: 0.117 local terms energy: -126.793465 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -441.235643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.235643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.235643 (E_RNA) where: Base-Base interactions energy: -307.806 where: short stacking energy: -136.375 Base-Backbone interact. energy: -0.311 local terms energy: -133.119457 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -386.796100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.796100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.796100 (E_RNA) where: Base-Base interactions energy: -262.708 where: short stacking energy: -108.128 Base-Backbone interact. energy: 0.978 local terms energy: -125.066642 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -373.788519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.788519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.788519 (E_RNA) where: Base-Base interactions energy: -264.690 where: short stacking energy: -106.508 Base-Backbone interact. energy: 1.427 local terms energy: -110.525390 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -608.892865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.892865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.892865 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -185.268 Base-Backbone interact. energy: -1.620 local terms energy: -180.598688 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -49.675 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: 398 Temperature: 0.950000 Total energy: -586.523286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.523286 (E_RNA) where: Base-Base interactions energy: -399.911 where: short stacking energy: -177.740 Base-Backbone interact. energy: -0.071 local terms energy: -186.541383 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -581.163303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.163303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.163303 (E_RNA) where: Base-Base interactions energy: -408.503 where: short stacking energy: -184.243 Base-Backbone interact. energy: -0.121 local terms energy: -172.538783 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -57.657 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -551.041134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.041134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.041134 (E_RNA) where: Base-Base interactions energy: -378.590 where: short stacking energy: -174.714 Base-Backbone interact. energy: -0.677 local terms energy: -171.773421 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -499.674522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.674522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.674522 (E_RNA) where: Base-Base interactions energy: -346.779 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.406 local terms energy: -152.490218 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -494.533098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.533098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.533098 (E_RNA) where: Base-Base interactions energy: -345.638 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.399 local terms energy: -148.496257 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -454.128128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.128128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.128128 (E_RNA) where: Base-Base interactions energy: -315.645 where: short stacking energy: -138.326 Base-Backbone interact. energy: -0.359 local terms energy: -138.123867 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -470.493607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.493607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.493607 (E_RNA) where: Base-Base interactions energy: -325.520 where: short stacking energy: -139.913 Base-Backbone interact. energy: -0.540 local terms energy: -144.434075 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -392.475934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.475934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.475934 (E_RNA) where: Base-Base interactions energy: -264.179 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.205 local terms energy: -128.091797 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -403.462665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.462665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.462665 (E_RNA) where: Base-Base interactions energy: -292.452 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.249 local terms energy: -110.761269 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -609.647824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.647824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.647824 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -183.659 Base-Backbone interact. energy: -0.023 local terms energy: -187.840946 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -29.488 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: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -590.047539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.047539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047539 (E_RNA) where: Base-Base interactions energy: -414.383 where: short stacking energy: -184.487 Base-Backbone interact. energy: -0.041 local terms energy: -175.623692 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -57.203 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -590.077114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077114 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -183.525 Base-Backbone interact. energy: -0.152 local terms energy: -176.114937 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -47.981 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: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -558.966647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.966647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966647 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -167.647 Base-Backbone interact. energy: -1.602 local terms energy: -159.880651 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -510.217105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.217105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.217105 (E_RNA) where: Base-Base interactions energy: -350.560 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.467 local terms energy: -159.189731 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -480.160206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.160206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.160206 (E_RNA) where: Base-Base interactions energy: -334.756 where: short stacking energy: -155.390 Base-Backbone interact. energy: 0.615 local terms energy: -146.019289 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -464.216815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.216815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.216815 (E_RNA) where: Base-Base interactions energy: -311.792 where: short stacking energy: -142.777 Base-Backbone interact. energy: -1.248 local terms energy: -151.176802 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -461.227883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.227883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.227883 (E_RNA) where: Base-Base interactions energy: -320.825 where: short stacking energy: -139.543 Base-Backbone interact. energy: 0.693 local terms energy: -141.096454 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -34.282 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: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -387.383180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.383180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.383180 (E_RNA) where: Base-Base interactions energy: -258.688 where: short stacking energy: -109.557 Base-Backbone interact. energy: 1.232 local terms energy: -129.927095 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -397.511038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.511038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.511038 (E_RNA) where: Base-Base interactions energy: -281.717 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.080 local terms energy: -115.713463 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -611.283973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.283973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.283973 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -173.541 Base-Backbone interact. energy: 0.113 local terms energy: -176.737055 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -588.860666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.860666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.860666 (E_RNA) where: Base-Base interactions energy: -407.794 where: short stacking energy: -190.905 Base-Backbone interact. energy: -1.153 local terms energy: -179.914016 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -588.010142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.010142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.010142 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -181.376 Base-Backbone interact. energy: -0.332 local terms energy: -169.283113 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -52.960 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -563.152866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152866 (E_RNA) where: Base-Base interactions energy: -394.458 where: short stacking energy: -172.073 Base-Backbone interact. energy: 1.080 local terms energy: -169.775285 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -516.626227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.626227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.626227 (E_RNA) where: Base-Base interactions energy: -355.557 where: short stacking energy: -161.546 Base-Backbone interact. energy: 2.626 local terms energy: -163.695754 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -500.854895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.854895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.854895 (E_RNA) where: Base-Base interactions energy: -346.930 where: short stacking energy: -151.222 Base-Backbone interact. energy: 0.127 local terms energy: -154.052760 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -473.158045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.158045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.158045 (E_RNA) where: Base-Base interactions energy: -326.268 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.454 local terms energy: -146.436535 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -36.582 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: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -441.326785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.326785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.326785 (E_RNA) where: Base-Base interactions energy: -316.616 where: short stacking energy: -123.644 Base-Backbone interact. energy: -0.897 local terms energy: -123.814117 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -403.799212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.799212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.799212 (E_RNA) where: Base-Base interactions energy: -267.761 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.322 local terms energy: -135.716500 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -402.049451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.049451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.049451 (E_RNA) where: Base-Base interactions energy: -279.483 where: short stacking energy: -116.939 Base-Backbone interact. energy: -0.952 local terms energy: -121.614824 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -18.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -607.599925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.599925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.599925 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.112 local terms energy: -179.446263 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -588.962731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.962731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.962731 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.981 local terms energy: -174.678574 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -45.443 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: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -578.500371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.500371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500371 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -178.298 Base-Backbone interact. energy: -1.043 local terms energy: -170.339112 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -566.889912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.889912 (E_RNA) where: Base-Base interactions energy: -401.771 where: short stacking energy: -178.443 Base-Backbone interact. energy: -0.009 local terms energy: -165.109332 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -17.566 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: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -534.740368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.740368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.740368 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -163.769 Base-Backbone interact. energy: 0.715 local terms energy: -163.738652 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -47.250 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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -497.920492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.920492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.920492 (E_RNA) where: Base-Base interactions energy: -345.812 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.380 local terms energy: -151.729035 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.752 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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -500.555524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.555524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.555524 (E_RNA) where: Base-Base interactions energy: -341.638 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.376 local terms energy: -158.542327 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -450.194687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.194687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.194687 (E_RNA) where: Base-Base interactions energy: -312.666 where: short stacking energy: -123.031 Base-Backbone interact. energy: -0.013 local terms energy: -137.515606 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -381.098656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.098656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.098656 (E_RNA) where: Base-Base interactions energy: -265.112 where: short stacking energy: -117.949 Base-Backbone interact. energy: 2.881 local terms energy: -118.867382 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -17.353 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: 401 Temperature: 1.350000 Total energy: -343.156744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.156744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.156744 (E_RNA) where: Base-Base interactions energy: -255.240 where: short stacking energy: -108.867 Base-Backbone interact. energy: -0.912 local terms energy: -87.004377 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -606.415877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.415877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.415877 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.628 local terms energy: -175.882664 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -595.227819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.227819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.227819 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -179.730 Base-Backbone interact. energy: -0.014 local terms energy: -170.553329 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -21.046 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: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -561.344754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.344754 (E_RNA) where: Base-Base interactions energy: -391.441 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.371 local terms energy: -169.533158 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -563.238770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.238770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238770 (E_RNA) where: Base-Base interactions energy: -395.512 where: short stacking energy: -177.972 Base-Backbone interact. energy: -0.241 local terms energy: -167.485627 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -501.455306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.455306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.455306 (E_RNA) where: Base-Base interactions energy: -351.360 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.931 local terms energy: -149.165112 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -501.608408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.608408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.608408 (E_RNA) where: Base-Base interactions energy: -350.809 where: short stacking energy: -157.786 Base-Backbone interact. energy: 2.408 local terms energy: -153.207395 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -473.192401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.192401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.192401 (E_RNA) where: Base-Base interactions energy: -342.436 where: short stacking energy: -137.647 Base-Backbone interact. energy: -1.053 local terms energy: -129.703614 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -449.828172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.828172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.828172 (E_RNA) where: Base-Base interactions energy: -314.857 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.558 local terms energy: -134.412551 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -30.716 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: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -343.371837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.371837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.371837 (E_RNA) where: Base-Base interactions energy: -226.192 where: short stacking energy: -93.996 Base-Backbone interact. energy: -0.222 local terms energy: -116.958011 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -382.489071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.489071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.489071 (E_RNA) where: Base-Base interactions energy: -264.757 where: short stacking energy: -108.312 Base-Backbone interact. energy: -0.368 local terms energy: -117.364599 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -606.443419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.443419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.443419 (E_RNA) where: Base-Base interactions energy: -432.286 where: short stacking energy: -176.760 Base-Backbone interact. energy: -0.336 local terms energy: -173.822194 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -43.820 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -605.225552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.225552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.225552 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -176.838 Base-Backbone interact. energy: -0.156 local terms energy: -181.063326 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.953 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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -569.895831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.895831 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.113 local terms energy: -165.448055 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -555.459794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.459794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459794 (E_RNA) where: Base-Base interactions energy: -378.854 where: short stacking energy: -166.784 Base-Backbone interact. energy: -1.210 local terms energy: -175.396496 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.733 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -495.693174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.693174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.693174 (E_RNA) where: Base-Base interactions energy: -336.907 where: short stacking energy: -137.980 Base-Backbone interact. energy: -0.374 local terms energy: -158.411784 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -34.802 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -508.531462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.531462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.531462 (E_RNA) where: Base-Base interactions energy: -367.255 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.317 local terms energy: -140.959565 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -41.398 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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -482.903665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.903665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.903665 (E_RNA) where: Base-Base interactions energy: -340.000 where: short stacking energy: -140.607 Base-Backbone interact. energy: 1.406 local terms energy: -144.309913 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -437.458405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.458405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.458405 (E_RNA) where: Base-Base interactions energy: -297.248 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.295 local terms energy: -139.915196 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -28.337 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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -356.966365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.966365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.966365 (E_RNA) where: Base-Base interactions energy: -239.984 where: short stacking energy: -109.067 Base-Backbone interact. energy: -1.504 local terms energy: -115.477666 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -378.630520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.630520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.630520 (E_RNA) where: Base-Base interactions energy: -261.903 where: short stacking energy: -115.978 Base-Backbone interact. energy: 1.504 local terms energy: -118.231083 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -25.847 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: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -606.060922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.060922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.060922 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -187.619 Base-Backbone interact. energy: -0.006 local terms energy: -176.224031 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -596.940491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940491 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -176.385 Base-Backbone interact. energy: -0.716 local terms energy: -168.033843 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -25.794 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -576.496822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.496822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.496822 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -188.428 Base-Backbone interact. energy: -0.173 local terms energy: -179.158759 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -562.237241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.237241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.237241 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.683 local terms energy: -169.676106 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -530.595627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.595627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.595627 (E_RNA) where: Base-Base interactions energy: -364.828 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.876 local terms energy: -164.891027 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -42.314 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: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -484.504033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.504033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.504033 (E_RNA) where: Base-Base interactions energy: -342.433 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.338 local terms energy: -141.732978 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -463.348456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.348456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.348456 (E_RNA) where: Base-Base interactions energy: -326.116 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.397 local terms energy: -136.834970 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -467.425552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.425552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.425552 (E_RNA) where: Base-Base interactions energy: -341.457 where: short stacking energy: -159.828 Base-Backbone interact. energy: 3.046 local terms energy: -129.014879 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -399.939832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.939832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.939832 (E_RNA) where: Base-Base interactions energy: -275.131 where: short stacking energy: -112.191 Base-Backbone interact. energy: -0.465 local terms energy: -124.344138 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -373.072430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.072430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.072430 (E_RNA) where: Base-Base interactions energy: -260.259 where: short stacking energy: -110.005 Base-Backbone interact. energy: 6.821 local terms energy: -119.633652 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -20.815 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: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -606.647042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.647042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647042 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -182.996 Base-Backbone interact. energy: -0.767 local terms energy: -178.358319 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -54.174 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -597.439093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439093 (E_RNA) where: Base-Base interactions energy: -412.728 where: short stacking energy: -184.147 Base-Backbone interact. energy: -0.595 local terms energy: -184.115764 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -56.041 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: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -577.623938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.623938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.623938 (E_RNA) where: Base-Base interactions energy: -408.528 where: short stacking energy: -179.718 Base-Backbone interact. energy: -0.206 local terms energy: -168.890109 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -52.694 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -545.074749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.074749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.074749 (E_RNA) where: Base-Base interactions energy: -380.822 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.358 local terms energy: -163.894238 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -505.640184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.640184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.640184 (E_RNA) where: Base-Base interactions energy: -350.055 where: short stacking energy: -142.444 Base-Backbone interact. energy: -1.552 local terms energy: -154.032981 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -480.570362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.570362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.570362 (E_RNA) where: Base-Base interactions energy: -335.318 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.641 local terms energy: -144.611747 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -464.130378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.130378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.130378 (E_RNA) where: Base-Base interactions energy: -329.244 where: short stacking energy: -135.207 Base-Backbone interact. energy: -0.794 local terms energy: -134.091848 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -400.515492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.515492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.515492 (E_RNA) where: Base-Base interactions energy: -283.527 where: short stacking energy: -128.717 Base-Backbone interact. energy: -0.216 local terms energy: -116.771944 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -19.812 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: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -446.879932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.879932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.879932 (E_RNA) where: Base-Base interactions energy: -312.581 where: short stacking energy: -135.205 Base-Backbone interact. energy: -0.329 local terms energy: -133.969604 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -364.708171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.708171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.708171 (E_RNA) where: Base-Base interactions energy: -259.544 where: short stacking energy: -130.735 Base-Backbone interact. energy: -0.499 local terms energy: -104.665139 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -603.566359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.566359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.566359 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -187.153 Base-Backbone interact. energy: -0.900 local terms energy: -168.318057 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -53.421 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: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -594.722773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722773 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -176.292 Base-Backbone interact. energy: -0.003 local terms energy: -172.565557 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -54.143 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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -576.178021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.178021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.178021 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -180.864 Base-Backbone interact. energy: -0.727 local terms energy: -168.390040 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -52.981 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -559.520078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.520078 (E_RNA) where: Base-Base interactions energy: -392.593 where: short stacking energy: -172.114 Base-Backbone interact. energy: 0.551 local terms energy: -167.478163 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -517.382251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.382251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.382251 (E_RNA) where: Base-Base interactions energy: -365.433 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.497 local terms energy: -151.452227 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -494.620410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.620410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.620410 (E_RNA) where: Base-Base interactions energy: -352.852 where: short stacking energy: -158.409 Base-Backbone interact. energy: 0.170 local terms energy: -141.937843 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -496.638114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.638114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.638114 (E_RNA) where: Base-Base interactions energy: -356.633 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.682 local terms energy: -139.323066 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -408.521790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.521790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.521790 (E_RNA) where: Base-Base interactions energy: -274.371 where: short stacking energy: -124.116 Base-Backbone interact. energy: 1.945 local terms energy: -136.096556 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -437.272744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.272744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.272744 (E_RNA) where: Base-Base interactions energy: -300.383 where: short stacking energy: -119.818 Base-Backbone interact. energy: -0.014 local terms energy: -136.875220 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -333.408629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.408629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.408629 (E_RNA) where: Base-Base interactions energy: -212.618 where: short stacking energy: -88.751 Base-Backbone interact. energy: 3.144 local terms energy: -123.935088 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -606.375023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.375023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.375023 (E_RNA) where: Base-Base interactions energy: -430.381 where: short stacking energy: -182.750 Base-Backbone interact. energy: -0.808 local terms energy: -175.185973 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.211 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: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -594.098584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.098584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.098584 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -183.547 Base-Backbone interact. energy: -0.302 local terms energy: -176.788213 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -571.586559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.586559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586559 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -182.823 Base-Backbone interact. energy: -1.221 local terms energy: -162.976431 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -567.124018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124018 (E_RNA) where: Base-Base interactions energy: -395.602 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.366 local terms energy: -171.156053 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -517.742999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.742999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.742999 (E_RNA) where: Base-Base interactions energy: -366.625 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.298 local terms energy: -150.819905 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -38.025 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: 407 Temperature: 1.150000 Total energy: -494.227379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.227379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.227379 (E_RNA) where: Base-Base interactions energy: -356.940 where: short stacking energy: -138.026 Base-Backbone interact. energy: -0.893 local terms energy: -136.394470 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -491.024604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.024604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.024604 (E_RNA) where: Base-Base interactions energy: -321.896 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.013 local terms energy: -169.115849 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -455.667577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.667577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.667577 (E_RNA) where: Base-Base interactions energy: -323.876 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.062 local terms energy: -131.729547 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -404.082657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.082657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.082657 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.383 local terms energy: -137.535518 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -15.643 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: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -373.056040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.056040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.056040 (E_RNA) where: Base-Base interactions energy: -254.257 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.995 local terms energy: -117.804109 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -605.742677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.742677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.742677 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -182.996 Base-Backbone interact. energy: -0.079 local terms energy: -182.499832 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -597.180019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.180019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.180019 (E_RNA) where: Base-Base interactions energy: -422.028 where: short stacking energy: -183.386 Base-Backbone interact. energy: -0.462 local terms energy: -174.690286 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -581.279194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279194 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -180.662 Base-Backbone interact. energy: -0.055 local terms energy: -173.096892 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -568.579723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.579723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579723 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -172.788 Base-Backbone interact. energy: -0.159 local terms energy: -164.975826 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -515.176529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.176529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.176529 (E_RNA) where: Base-Base interactions energy: -366.812 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.914 local terms energy: -147.450095 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -491.082918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.082918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.082918 (E_RNA) where: Base-Base interactions energy: -354.092 where: short stacking energy: -152.880 Base-Backbone interact. energy: 1.522 local terms energy: -138.512724 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -496.870410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.870410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.870410 (E_RNA) where: Base-Base interactions energy: -333.199 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.073 local terms energy: -163.597917 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -485.408564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.408564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.408564 (E_RNA) where: Base-Base interactions energy: -340.534 where: short stacking energy: -145.380 Base-Backbone interact. energy: -0.701 local terms energy: -144.174194 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -398.081330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.081330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.081330 (E_RNA) where: Base-Base interactions energy: -271.647 where: short stacking energy: -124.560 Base-Backbone interact. energy: -0.172 local terms energy: -126.262533 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -367.737374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.737374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.737374 (E_RNA) where: Base-Base interactions energy: -245.853 where: short stacking energy: -107.559 Base-Backbone interact. energy: -0.600 local terms energy: -121.284357 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -24.209 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: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -606.160569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.160569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.160569 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -186.930 Base-Backbone interact. energy: -0.587 local terms energy: -177.031414 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -590.587394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.587394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587394 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -178.103 Base-Backbone interact. energy: 0.584 local terms energy: -167.890620 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -19.905 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: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -574.188677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.188677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.188677 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.010 local terms energy: -178.512916 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -578.016867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.016867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016867 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.431 local terms energy: -168.796277 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -513.432021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.432021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.432021 (E_RNA) where: Base-Base interactions energy: -361.798 where: short stacking energy: -143.867 Base-Backbone interact. energy: 0.103 local terms energy: -151.737459 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -486.140139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.140139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.140139 (E_RNA) where: Base-Base interactions energy: -338.490 where: short stacking energy: -142.804 Base-Backbone interact. energy: 3.016 local terms energy: -150.665909 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -486.145606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.145606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.145606 (E_RNA) where: Base-Base interactions energy: -338.827 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.176 local terms energy: -147.142447 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -19.519 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -448.491031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.491031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.491031 (E_RNA) where: Base-Base interactions energy: -314.056 where: short stacking energy: -123.506 Base-Backbone interact. energy: 0.244 local terms energy: -134.679830 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -26.799 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -393.125441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.125441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.125441 (E_RNA) where: Base-Base interactions energy: -269.207 where: short stacking energy: -112.075 Base-Backbone interact. energy: -1.747 local terms energy: -122.172158 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -347.795432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.795432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.795432 (E_RNA) where: Base-Base interactions energy: -226.511 where: short stacking energy: -95.499 Base-Backbone interact. energy: -0.509 local terms energy: -120.775547 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -606.636687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.636687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.636687 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -180.121 Base-Backbone interact. energy: 0.756 local terms energy: -183.380650 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -55.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -604.054364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.054364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054364 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -185.304 Base-Backbone interact. energy: -1.381 local terms energy: -181.174659 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -573.739556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.739556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.739556 (E_RNA) where: Base-Base interactions energy: -405.799 where: short stacking energy: -174.379 Base-Backbone interact. energy: -0.181 local terms energy: -167.759000 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -549.916498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.916498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.916498 (E_RNA) where: Base-Base interactions energy: -383.261 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.044 local terms energy: -166.611172 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -45.318 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: 410 Temperature: 1.100000 Total energy: -530.892172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.892172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.892172 (E_RNA) where: Base-Base interactions energy: -363.103 where: short stacking energy: -159.900 Base-Backbone interact. energy: -1.422 local terms energy: -166.366716 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -490.298048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.298048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.298048 (E_RNA) where: Base-Base interactions energy: -344.113 where: short stacking energy: -141.590 Base-Backbone interact. energy: -0.733 local terms energy: -145.451759 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -482.700805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.700805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.700805 (E_RNA) where: Base-Base interactions energy: -331.727 where: short stacking energy: -142.099 Base-Backbone interact. energy: -0.028 local terms energy: -150.945242 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -435.003783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.003783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.003783 (E_RNA) where: Base-Base interactions energy: -297.277 where: short stacking energy: -127.454 Base-Backbone interact. energy: -0.950 local terms energy: -136.776663 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -410.695632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.695632 (E_RNA) where: Base-Base interactions energy: -289.175 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.267 local terms energy: -121.253267 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -35.033 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: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -347.253783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.253783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.253783 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -101.187 Base-Backbone interact. energy: 0.387 local terms energy: -111.435341 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -19.712 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: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -603.503396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.503396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.503396 (E_RNA) where: Base-Base interactions energy: -418.895 where: short stacking energy: -187.593 Base-Backbone interact. energy: 1.212 local terms energy: -185.821179 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -58.784 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: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -594.225915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.225915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225915 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -184.596 Base-Backbone interact. energy: -1.513 local terms energy: -176.045496 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.863 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: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -581.905424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.905424 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.266 local terms energy: -179.838163 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -50.979 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -562.022873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022873 (E_RNA) where: Base-Base interactions energy: -392.680 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.140 local terms energy: -169.203545 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -519.941348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.941348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.941348 (E_RNA) where: Base-Base interactions energy: -364.298 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.822 local terms energy: -154.821751 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -480.590622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.590622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.590622 (E_RNA) where: Base-Base interactions energy: -339.184 where: short stacking energy: -146.930 Base-Backbone interact. energy: 4.234 local terms energy: -145.640648 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -459.961160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.961160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.961160 (E_RNA) where: Base-Base interactions energy: -326.240 where: short stacking energy: -136.933 Base-Backbone interact. energy: -2.387 local terms energy: -131.333940 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -14.829 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -399.968161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.968161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.968161 (E_RNA) where: Base-Base interactions energy: -259.436 where: short stacking energy: -111.514 Base-Backbone interact. energy: -0.415 local terms energy: -140.117070 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -432.123627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.123627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.123627 (E_RNA) where: Base-Base interactions energy: -292.675 where: short stacking energy: -134.941 Base-Backbone interact. energy: -1.537 local terms energy: -137.912056 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -347.072112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.072112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.072112 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -92.231 Base-Backbone interact. energy: -0.997 local terms energy: -115.371930 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -603.742041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.742041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742041 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.044 local terms energy: -174.112664 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -590.554787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.554787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.554787 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -185.721 Base-Backbone interact. energy: -0.871 local terms energy: -182.813560 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -578.068008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.068008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068008 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.366 local terms energy: -167.913578 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -563.426220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.426220 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -172.418 Base-Backbone interact. energy: -1.464 local terms energy: -158.961641 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -506.102971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.102971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.102971 (E_RNA) where: Base-Base interactions energy: -368.029 where: short stacking energy: -148.595 Base-Backbone interact. energy: 2.905 local terms energy: -140.979343 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -494.170619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.170619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.170619 (E_RNA) where: Base-Base interactions energy: -345.013 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.754 local terms energy: -148.403297 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.962 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -464.891599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.891599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.891599 (E_RNA) where: Base-Base interactions energy: -332.357 where: short stacking energy: -129.398 Base-Backbone interact. energy: 1.226 local terms energy: -133.760223 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -411.553151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.553151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.553151 (E_RNA) where: Base-Base interactions energy: -281.504 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.459 local terms energy: -129.590716 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -25.861 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: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -441.605543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.605543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.605543 (E_RNA) where: Base-Base interactions energy: -313.843 where: short stacking energy: -123.592 Base-Backbone interact. energy: 0.799 local terms energy: -128.561867 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -354.156541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.156541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.156541 (E_RNA) where: Base-Base interactions energy: -235.830 where: short stacking energy: -97.416 Base-Backbone interact. energy: -0.506 local terms energy: -117.819667 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -592.139955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.139955 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -171.034 Base-Backbone interact. energy: 0.614 local terms energy: -181.200521 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -31.754 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: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -583.181451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.181451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.181451 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -176.032 Base-Backbone interact. energy: -0.089 local terms energy: -165.343634 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -584.108582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.108582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108582 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -175.994 Base-Backbone interact. energy: -0.576 local terms energy: -170.627266 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -51.992 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -578.770607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.770607 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -180.928 Base-Backbone interact. energy: -0.188 local terms energy: -171.841112 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -509.238471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.238471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.238471 (E_RNA) where: Base-Base interactions energy: -349.678 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.306 local terms energy: -159.254480 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -44.281 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: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -504.953624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.953624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.953624 (E_RNA) where: Base-Base interactions energy: -337.488 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.382 local terms energy: -167.083396 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -34.194 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: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -461.336055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.336055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.336055 (E_RNA) where: Base-Base interactions energy: -331.254 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.928 local terms energy: -129.153970 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -470.260979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.260979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.260979 (E_RNA) where: Base-Base interactions energy: -331.077 where: short stacking energy: -143.542 Base-Backbone interact. energy: 0.008 local terms energy: -139.191373 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -396.886651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.886651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.886651 (E_RNA) where: Base-Base interactions energy: -259.375 where: short stacking energy: -111.140 Base-Backbone interact. energy: -0.820 local terms energy: -136.692367 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -327.406714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.406714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.406714 (E_RNA) where: Base-Base interactions energy: -211.548 where: short stacking energy: -95.152 Base-Backbone interact. energy: -0.738 local terms energy: -115.121243 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -607.295598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.295598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.295598 (E_RNA) where: Base-Base interactions energy: -428.324 where: short stacking energy: -191.434 Base-Backbone interact. energy: -0.407 local terms energy: -178.564162 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -598.456905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.456905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.456905 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.072 local terms energy: -187.728576 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -576.006410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.006410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006410 (E_RNA) where: Base-Base interactions energy: -404.542 where: short stacking energy: -167.902 Base-Backbone interact. energy: -1.577 local terms energy: -169.886648 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -553.092548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.092548 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -174.642 Base-Backbone interact. energy: -0.054 local terms energy: -156.928871 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -43.714 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -519.605978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.605978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.605978 (E_RNA) where: Base-Base interactions energy: -363.343 where: short stacking energy: -169.982 Base-Backbone interact. energy: 1.276 local terms energy: -157.539088 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -486.509100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.509100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.509100 (E_RNA) where: Base-Base interactions energy: -345.231 where: short stacking energy: -144.267 Base-Backbone interact. energy: -0.349 local terms energy: -140.929248 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -485.449029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.449029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.449029 (E_RNA) where: Base-Base interactions energy: -334.609 where: short stacking energy: -155.434 Base-Backbone interact. energy: 1.323 local terms energy: -152.162591 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -41.435 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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -476.623947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.623947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.623947 (E_RNA) where: Base-Base interactions energy: -328.233 where: short stacking energy: -138.345 Base-Backbone interact. energy: -2.865 local terms energy: -145.525635 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -389.008752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.008752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.008752 (E_RNA) where: Base-Base interactions energy: -274.462 where: short stacking energy: -123.751 Base-Backbone interact. energy: -0.618 local terms energy: -113.929034 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -341.181666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.181666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.181666 (E_RNA) where: Base-Base interactions energy: -218.785 where: short stacking energy: -97.953 Base-Backbone interact. energy: -0.581 local terms energy: -121.815160 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -595.587767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.587767 (E_RNA) where: Base-Base interactions energy: -417.096 where: short stacking energy: -177.646 Base-Backbone interact. energy: -0.171 local terms energy: -178.320862 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -593.426326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426326 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -185.372 Base-Backbone interact. energy: -0.016 local terms energy: -171.794181 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -568.441736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.441736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.441736 (E_RNA) where: Base-Base interactions energy: -396.539 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.834 local terms energy: -171.068958 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -567.933900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.933900 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -165.819 Base-Backbone interact. energy: 0.091 local terms energy: -175.310682 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -513.930002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.930002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930002 (E_RNA) where: Base-Base interactions energy: -368.304 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.484 local terms energy: -145.141985 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -497.081704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.081704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.081704 (E_RNA) where: Base-Base interactions energy: -353.341 where: short stacking energy: -136.475 Base-Backbone interact. energy: 0.207 local terms energy: -143.948013 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -483.832255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.832255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.832255 (E_RNA) where: Base-Base interactions energy: -334.594 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.679 local terms energy: -148.558669 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -477.589750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.589750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.589750 (E_RNA) where: Base-Base interactions energy: -341.901 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.369 local terms energy: -135.320576 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -395.626654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.626654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.626654 (E_RNA) where: Base-Base interactions energy: -264.813 where: short stacking energy: -116.705 Base-Backbone interact. energy: 0.015 local terms energy: -130.828897 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -334.486161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.486161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.486161 (E_RNA) where: Base-Base interactions energy: -222.286 where: short stacking energy: -91.698 Base-Backbone interact. energy: -1.828 local terms energy: -110.372375 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -600.259387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.259387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259387 (E_RNA) where: Base-Base interactions energy: -415.787 where: short stacking energy: -176.697 Base-Backbone interact. energy: -0.763 local terms energy: -183.709518 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -592.483860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.483860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.483860 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -176.261 Base-Backbone interact. energy: 0.065 local terms energy: -169.441012 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -568.666322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.666322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.666322 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -174.898 Base-Backbone interact. energy: -0.013 local terms energy: -165.289855 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -574.969621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.969621 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -186.856 Base-Backbone interact. energy: -0.104 local terms energy: -165.095813 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -510.618186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.618186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.618186 (E_RNA) where: Base-Base interactions energy: -352.482 where: short stacking energy: -139.571 Base-Backbone interact. energy: -0.489 local terms energy: -157.646572 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -493.334393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.334393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.334393 (E_RNA) where: Base-Base interactions energy: -345.316 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.272 local terms energy: -147.746780 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -40.220 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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -475.078736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.078736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.078736 (E_RNA) where: Base-Base interactions energy: -325.922 where: short stacking energy: -136.747 Base-Backbone interact. energy: -0.659 local terms energy: -148.498286 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -13.796 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -489.962747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.962747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.962747 (E_RNA) where: Base-Base interactions energy: -334.171 where: short stacking energy: -150.614 Base-Backbone interact. energy: -1.381 local terms energy: -154.410328 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -381.253256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.253256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.253256 (E_RNA) where: Base-Base interactions energy: -262.605 where: short stacking energy: -118.385 Base-Backbone interact. energy: -0.118 local terms energy: -118.530157 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -387.028514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.028514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.028514 (E_RNA) where: Base-Base interactions energy: -254.393 where: short stacking energy: -109.208 Base-Backbone interact. energy: 2.351 local terms energy: -134.986854 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -601.714947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.714947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714947 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.160 local terms energy: -187.514902 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -590.829143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.829143 (E_RNA) where: Base-Base interactions energy: -410.414 where: short stacking energy: -183.906 Base-Backbone interact. energy: -0.166 local terms energy: -180.249512 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -569.318907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.318907 (E_RNA) where: Base-Base interactions energy: -400.052 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.334 local terms energy: -168.933263 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -555.200318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.200318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200318 (E_RNA) where: Base-Base interactions energy: -391.095 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.983 local terms energy: -163.122467 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -15.324 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: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -522.467570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.467570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.467570 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.304 local terms energy: -159.495371 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -23.100 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -486.677051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.677051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.677051 (E_RNA) where: Base-Base interactions energy: -336.513 where: short stacking energy: -138.225 Base-Backbone interact. energy: 3.637 local terms energy: -153.801859 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -32.969 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: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -463.525860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.525860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.525860 (E_RNA) where: Base-Base interactions energy: -312.192 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.460 local terms energy: -150.874156 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -478.339534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.339534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.339534 (E_RNA) where: Base-Base interactions energy: -336.401 where: short stacking energy: -136.548 Base-Backbone interact. energy: -0.959 local terms energy: -140.979993 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -34.729 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: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -362.335809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.335809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.335809 (E_RNA) where: Base-Base interactions energy: -238.000 where: short stacking energy: -108.517 Base-Backbone interact. energy: 1.955 local terms energy: -126.291044 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -406.487613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.487613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.487613 (E_RNA) where: Base-Base interactions energy: -277.952 where: short stacking energy: -128.455 Base-Backbone interact. energy: 1.196 local terms energy: -129.731686 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -596.074512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.074512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.074512 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -187.129 Base-Backbone interact. energy: -0.100 local terms energy: -172.506724 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -56.223 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: 418 Temperature: 0.950000 Total energy: -584.329822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.329822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.329822 (E_RNA) where: Base-Base interactions energy: -414.047 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.589 local terms energy: -169.693706 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.538 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: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -578.730947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.730947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730947 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.855 local terms energy: -176.765788 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -560.788640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.788640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.788640 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.401 local terms energy: -162.589571 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -530.874508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.874508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.874508 (E_RNA) where: Base-Base interactions energy: -369.082 where: short stacking energy: -152.949 Base-Backbone interact. energy: -1.988 local terms energy: -159.804214 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.635 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: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -488.715104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.715104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.715104 (E_RNA) where: Base-Base interactions energy: -340.432 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.179 local terms energy: -148.104164 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -33.825 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: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -475.714527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.714527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.714527 (E_RNA) where: Base-Base interactions energy: -336.309 where: short stacking energy: -137.511 Base-Backbone interact. energy: -0.441 local terms energy: -138.964464 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -470.790235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.790235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.790235 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.842 local terms energy: -145.500964 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -402.588132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.588132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.588132 (E_RNA) where: Base-Base interactions energy: -260.298 where: short stacking energy: -115.470 Base-Backbone interact. energy: -0.272 local terms energy: -142.017263 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -348.262675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.262675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.262675 (E_RNA) where: Base-Base interactions energy: -233.972 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.940 local terms energy: -113.350008 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -604.922941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.922941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.922941 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -186.091 Base-Backbone interact. energy: -0.368 local terms energy: -184.573506 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -586.338105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.338105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338105 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.845 local terms energy: -175.154578 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -46.782 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: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -573.968805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.968805 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.223 local terms energy: -172.732527 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.292 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: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -557.181233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.181233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.181233 (E_RNA) where: Base-Base interactions energy: -383.915 where: short stacking energy: -173.159 Base-Backbone interact. energy: -0.694 local terms energy: -172.572104 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -29.940 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: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -499.540276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.540276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.540276 (E_RNA) where: Base-Base interactions energy: -345.297 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.284 local terms energy: -153.959569 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -491.012472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.012472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.012472 (E_RNA) where: Base-Base interactions energy: -332.278 where: short stacking energy: -148.226 Base-Backbone interact. energy: -1.081 local terms energy: -157.652580 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -474.605695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.605695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.605695 (E_RNA) where: Base-Base interactions energy: -332.728 where: short stacking energy: -138.090 Base-Backbone interact. energy: -1.149 local terms energy: -140.729455 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.402 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: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -487.329962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.329962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.329962 (E_RNA) where: Base-Base interactions energy: -334.458 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.135 local terms energy: -152.737050 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -38.410 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: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -392.373281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.373281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.373281 (E_RNA) where: Base-Base interactions energy: -263.974 where: short stacking energy: -115.956 Base-Backbone interact. energy: -0.452 local terms energy: -127.947501 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -365.912196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.912196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.912196 (E_RNA) where: Base-Base interactions energy: -231.376 where: short stacking energy: -108.977 Base-Backbone interact. energy: -0.430 local terms energy: -134.106091 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -599.254244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254244 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -191.371 Base-Backbone interact. energy: -0.407 local terms energy: -178.761032 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -585.368247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.368247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.368247 (E_RNA) where: Base-Base interactions energy: -403.593 where: short stacking energy: -180.799 Base-Backbone interact. energy: -0.535 local terms energy: -181.240251 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -56.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -566.335885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.335885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.335885 (E_RNA) where: Base-Base interactions energy: -407.612 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.401 local terms energy: -158.322642 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -568.261480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.261480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.261480 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -174.421 Base-Backbone interact. energy: -1.400 local terms energy: -168.831260 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.296 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: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -510.965927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.965927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.965927 (E_RNA) where: Base-Base interactions energy: -358.983 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.124 local terms energy: -151.859046 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -491.165620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.165620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.165620 (E_RNA) where: Base-Base interactions energy: -339.122 where: short stacking energy: -140.432 Base-Backbone interact. energy: -1.684 local terms energy: -150.359178 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -497.227933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.227933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.227933 (E_RNA) where: Base-Base interactions energy: -346.942 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.125 local terms energy: -150.161619 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -459.984971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.984971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.984971 (E_RNA) where: Base-Base interactions energy: -327.251 where: short stacking energy: -143.603 Base-Backbone interact. energy: -0.856 local terms energy: -131.878239 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -35.956 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: 420 Temperature: 1.300000 Total energy: -422.249789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.249789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.249789 (E_RNA) where: Base-Base interactions energy: -298.856 where: short stacking energy: -133.741 Base-Backbone interact. energy: 0.209 local terms energy: -123.602458 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -337.291648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.291648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.291648 (E_RNA) where: Base-Base interactions energy: -220.065 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.997 local terms energy: -116.230347 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -596.692728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.692728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.692728 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -180.502 Base-Backbone interact. energy: 2.541 local terms energy: -184.503201 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -573.895127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895127 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -182.211 Base-Backbone interact. energy: -0.596 local terms energy: -171.171345 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -583.661595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.661595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.661595 (E_RNA) where: Base-Base interactions energy: -413.364 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.380 local terms energy: -169.918283 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -44.186 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -559.784729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.784729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.784729 (E_RNA) where: Base-Base interactions energy: -404.679 where: short stacking energy: -179.655 Base-Backbone interact. energy: -0.733 local terms energy: -154.372353 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -508.766331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.766331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.766331 (E_RNA) where: Base-Base interactions energy: -365.484 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.294 local terms energy: -142.988298 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -38.005 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: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -490.182313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.182313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.182313 (E_RNA) where: Base-Base interactions energy: -345.925 where: short stacking energy: -152.469 Base-Backbone interact. energy: -0.237 local terms energy: -144.021100 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -465.680945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.680945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.680945 (E_RNA) where: Base-Base interactions energy: -331.106 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.623 local terms energy: -133.951346 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -487.062756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.062756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.062756 (E_RNA) where: Base-Base interactions energy: -325.599 where: short stacking energy: -151.219 Base-Backbone interact. energy: -1.320 local terms energy: -160.144273 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -19.476 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -415.883463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.883463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.883463 (E_RNA) where: Base-Base interactions energy: -275.764 where: short stacking energy: -116.357 Base-Backbone interact. energy: -0.133 local terms energy: -139.986191 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -341.559519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.559519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.559519 (E_RNA) where: Base-Base interactions energy: -224.115 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.505 local terms energy: -116.939784 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -598.235005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.235005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.235005 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -185.588 Base-Backbone interact. energy: -0.044 local terms energy: -182.198934 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -58.071 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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -598.679542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.679542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679542 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -188.332 Base-Backbone interact. energy: 0.052 local terms energy: -186.807377 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -581.976670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.976670 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -178.946 Base-Backbone interact. energy: -0.154 local terms energy: -169.636445 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -559.147295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.147295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.147295 (E_RNA) where: Base-Base interactions energy: -392.654 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.147 local terms energy: -166.345692 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -522.401030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.401030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.401030 (E_RNA) where: Base-Base interactions energy: -365.609 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.012 local terms energy: -156.780209 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -497.550978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.550978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.550978 (E_RNA) where: Base-Base interactions energy: -348.197 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.034 local terms energy: -149.319718 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -43.615 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: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -492.202816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.202816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.202816 (E_RNA) where: Base-Base interactions energy: -344.114 where: short stacking energy: -145.294 Base-Backbone interact. energy: -0.320 local terms energy: -147.768695 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -459.178863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.178863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.178863 (E_RNA) where: Base-Base interactions energy: -325.549 where: short stacking energy: -128.238 Base-Backbone interact. energy: -0.333 local terms energy: -133.296853 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -30.362 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: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -352.732662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.732662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.732662 (E_RNA) where: Base-Base interactions energy: -237.735 where: short stacking energy: -111.533 Base-Backbone interact. energy: -0.495 local terms energy: -114.503395 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -387.834121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.834121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.834121 (E_RNA) where: Base-Base interactions energy: -258.428 where: short stacking energy: -106.228 Base-Backbone interact. energy: -1.061 local terms energy: -128.344745 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -17.466 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: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -598.482286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.482286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.482286 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -180.506 Base-Backbone interact. energy: -1.170 local terms energy: -182.006768 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.576 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: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -582.453418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453418 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -175.460 Base-Backbone interact. energy: -0.038 local terms energy: -168.877134 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -585.807171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.807171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.807171 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -184.666 Base-Backbone interact. energy: -0.933 local terms energy: -180.674096 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -568.677328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.677328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.677328 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -179.063 Base-Backbone interact. energy: -0.914 local terms energy: -165.105027 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.417 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: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -522.507035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.507035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.507035 (E_RNA) where: Base-Base interactions energy: -363.045 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.456 local terms energy: -159.006393 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -511.843493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.843493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.843493 (E_RNA) where: Base-Base interactions energy: -355.152 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.819 local terms energy: -155.872323 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -46.711 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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -484.878169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.878169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.878169 (E_RNA) where: Base-Base interactions energy: -342.199 where: short stacking energy: -150.079 Base-Backbone interact. energy: -0.942 local terms energy: -141.737949 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -472.295710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.295710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.295710 (E_RNA) where: Base-Base interactions energy: -329.727 where: short stacking energy: -137.129 Base-Backbone interact. energy: -1.295 local terms energy: -141.273903 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -29.419 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: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -366.266999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.266999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.266999 (E_RNA) where: Base-Base interactions energy: -246.680 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.254 local terms energy: -119.333337 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -371.397966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.397966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.397966 (E_RNA) where: Base-Base interactions energy: -245.256 where: short stacking energy: -110.983 Base-Backbone interact. energy: -1.068 local terms energy: -125.074319 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -593.430964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.430964 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -180.040 Base-Backbone interact. energy: -0.295 local terms energy: -188.312078 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -58.478 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: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -594.641714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.641714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.641714 (E_RNA) where: Base-Base interactions energy: -421.442 where: short stacking energy: -179.771 Base-Backbone interact. energy: -1.615 local terms energy: -171.584907 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -582.763210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.763210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763210 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -181.786 Base-Backbone interact. energy: -0.645 local terms energy: -175.130152 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -571.555923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.555923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.555923 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -174.333 Base-Backbone interact. energy: -0.087 local terms energy: -169.837229 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -48.812 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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -515.232212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.232212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.232212 (E_RNA) where: Base-Base interactions energy: -355.911 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.035 local terms energy: -159.286110 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -503.901798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.901798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.901798 (E_RNA) where: Base-Base interactions energy: -349.098 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.582 local terms energy: -154.222052 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -492.929336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.929336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.929336 (E_RNA) where: Base-Base interactions energy: -337.902 where: short stacking energy: -147.952 Base-Backbone interact. energy: -0.685 local terms energy: -154.342884 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -24.277 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: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -453.515808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.515808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.515808 (E_RNA) where: Base-Base interactions energy: -326.416 where: short stacking energy: -130.433 Base-Backbone interact. energy: -0.394 local terms energy: -126.705553 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -29.881 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: 424 Temperature: 1.300000 Total energy: -374.513769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.513769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.513769 (E_RNA) where: Base-Base interactions energy: -256.068 where: short stacking energy: -114.747 Base-Backbone interact. energy: 0.317 local terms energy: -118.762026 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -386.948666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.948666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.948666 (E_RNA) where: Base-Base interactions energy: -245.844 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.175 local terms energy: -140.929546 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -591.477648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.477648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.477648 (E_RNA) where: Base-Base interactions energy: -407.453 where: short stacking energy: -183.000 Base-Backbone interact. energy: -0.462 local terms energy: -183.562883 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -23.006 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -594.795385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.795385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795385 (E_RNA) where: Base-Base interactions energy: -420.461 where: short stacking energy: -179.806 Base-Backbone interact. energy: -0.491 local terms energy: -173.842932 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -577.746825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.746825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.746825 (E_RNA) where: Base-Base interactions energy: -404.091 where: short stacking energy: -177.072 Base-Backbone interact. energy: -0.942 local terms energy: -172.713626 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -568.094781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.094781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.094781 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -166.333 Base-Backbone interact. energy: -1.935 local terms energy: -168.274798 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -540.200587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.200587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.200587 (E_RNA) where: Base-Base interactions energy: -388.272 where: short stacking energy: -158.695 Base-Backbone interact. energy: -1.792 local terms energy: -150.136304 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -42.632 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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -491.989624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.989624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.989624 (E_RNA) where: Base-Base interactions energy: -344.368 where: short stacking energy: -141.487 Base-Backbone interact. energy: 0.319 local terms energy: -147.940019 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -469.269270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.269270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.269270 (E_RNA) where: Base-Base interactions energy: -321.659 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.005 local terms energy: -147.605069 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -440.862375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.862375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.862375 (E_RNA) where: Base-Base interactions energy: -317.938 where: short stacking energy: -130.634 Base-Backbone interact. energy: 1.430 local terms energy: -124.355182 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -385.403117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.403117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.403117 (E_RNA) where: Base-Base interactions energy: -260.118 where: short stacking energy: -122.755 Base-Backbone interact. energy: -0.213 local terms energy: -125.072149 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -27.103 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -374.915845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.915845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.915845 (E_RNA) where: Base-Base interactions energy: -256.509 where: short stacking energy: -106.154 Base-Backbone interact. energy: -0.334 local terms energy: -118.072539 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -601.406515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.406515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.406515 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -187.458 Base-Backbone interact. energy: -0.725 local terms energy: -180.669960 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -50.769 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: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -587.071334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071334 (E_RNA) where: Base-Base interactions energy: -395.539 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.445 local terms energy: -191.087477 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -567.568654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.568654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.568654 (E_RNA) where: Base-Base interactions energy: -390.691 where: short stacking energy: -158.591 Base-Backbone interact. energy: -1.175 local terms energy: -175.702249 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -580.439942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439942 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -179.744 Base-Backbone interact. energy: -0.853 local terms energy: -173.147753 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -521.241009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.241009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.241009 (E_RNA) where: Base-Base interactions energy: -368.899 where: short stacking energy: -163.557 Base-Backbone interact. energy: -1.023 local terms energy: -151.318926 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -540.123308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.123308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.123308 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.235 local terms energy: -163.750718 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -45.341 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: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -475.975780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.975780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.975780 (E_RNA) where: Base-Base interactions energy: -337.041 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.397 local terms energy: -138.537689 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -477.845941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.845941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.845941 (E_RNA) where: Base-Base interactions energy: -331.995 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.068 local terms energy: -145.782817 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -35.689 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: 426 Temperature: 1.300000 Total energy: -387.379935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.379935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.379935 (E_RNA) where: Base-Base interactions energy: -253.591 where: short stacking energy: -106.964 Base-Backbone interact. energy: -0.597 local terms energy: -133.192089 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -17.824 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: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -370.097592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.097592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.097592 (E_RNA) where: Base-Base interactions energy: -249.469 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.608 local terms energy: -120.019912 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -600.583175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.583175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.583175 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -183.212 Base-Backbone interact. energy: 0.205 local terms energy: -171.917245 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -46.187 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: 427 Temperature: 0.950000 Total energy: -585.221989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.221989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.221989 (E_RNA) where: Base-Base interactions energy: -397.773 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.006 local terms energy: -187.443781 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -31.503 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: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -572.732713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.732713 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.315 local terms energy: -158.814501 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -571.948745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.948745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948745 (E_RNA) where: Base-Base interactions energy: -408.386 where: short stacking energy: -171.609 Base-Backbone interact. energy: -1.739 local terms energy: -161.824190 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -537.697743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.697743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697743 (E_RNA) where: Base-Base interactions energy: -368.735 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.230 local terms energy: -168.732930 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -25.402 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -525.950243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.950243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.950243 (E_RNA) where: Base-Base interactions energy: -379.768 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.261 local terms energy: -145.922097 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -480.442401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.442401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.442401 (E_RNA) where: Base-Base interactions energy: -327.751 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.158 local terms energy: -152.533484 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -479.152673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.152673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.152673 (E_RNA) where: Base-Base interactions energy: -335.270 where: short stacking energy: -148.058 Base-Backbone interact. energy: 0.111 local terms energy: -143.993329 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -389.776767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.776767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.776767 (E_RNA) where: Base-Base interactions energy: -254.042 where: short stacking energy: -122.055 Base-Backbone interact. energy: 1.321 local terms energy: -137.056117 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -24.125 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: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -358.310195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.310195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.310195 (E_RNA) where: Base-Base interactions energy: -243.650 where: short stacking energy: -108.619 Base-Backbone interact. energy: -1.538 local terms energy: -113.121946 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -586.991635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.991635 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -183.488 Base-Backbone interact. energy: -0.828 local terms energy: -180.261235 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -586.981658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.981658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.981658 (E_RNA) where: Base-Base interactions energy: -409.947 where: short stacking energy: -182.908 Base-Backbone interact. energy: -0.846 local terms energy: -176.189355 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -562.025678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.025678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.025678 (E_RNA) where: Base-Base interactions energy: -401.360 where: short stacking energy: -170.949 Base-Backbone interact. energy: 1.092 local terms energy: -161.757531 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -558.195623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.195623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195623 (E_RNA) where: Base-Base interactions energy: -399.471 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.956 local terms energy: -157.768622 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -46.474 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: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -535.835321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.835321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.835321 (E_RNA) where: Base-Base interactions energy: -376.975 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.384 local terms energy: -158.476929 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -520.665142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.665142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.665142 (E_RNA) where: Base-Base interactions energy: -355.461 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.098 local terms energy: -165.105538 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -472.203902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.203902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.203902 (E_RNA) where: Base-Base interactions energy: -332.482 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.311 local terms energy: -139.410801 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -470.072546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.072546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.072546 (E_RNA) where: Base-Base interactions energy: -330.669 where: short stacking energy: -136.952 Base-Backbone interact. energy: -0.318 local terms energy: -139.084645 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -372.750707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.750707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.750707 (E_RNA) where: Base-Base interactions energy: -264.062 where: short stacking energy: -100.627 Base-Backbone interact. energy: -1.455 local terms energy: -107.234128 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -7.019 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: 428 Temperature: 1.350000 Total energy: -354.961944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.961944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.961944 (E_RNA) where: Base-Base interactions energy: -234.788 where: short stacking energy: -117.830 Base-Backbone interact. energy: -0.231 local terms energy: -119.942699 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -24.969 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: 429 Temperature: 0.900000 Total energy: -590.418543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418543 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -179.844 Base-Backbone interact. energy: -0.008 local terms energy: -177.338162 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -573.117200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.117200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.117200 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -175.732 Base-Backbone interact. energy: -0.535 local terms energy: -174.416169 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -584.365016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.365016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365016 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.903 local terms energy: -179.078298 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -579.932452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.932452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932452 (E_RNA) where: Base-Base interactions energy: -411.150 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.985 local terms energy: -167.796842 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -520.275493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.275493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.275493 (E_RNA) where: Base-Base interactions energy: -362.382 where: short stacking energy: -156.128 Base-Backbone interact. energy: -2.363 local terms energy: -155.530283 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -42.795 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -490.484087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.484087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.484087 (E_RNA) where: Base-Base interactions energy: -345.737 where: short stacking energy: -140.486 Base-Backbone interact. energy: 2.697 local terms energy: -147.444062 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -33.316 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: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -496.881367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.881367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.881367 (E_RNA) where: Base-Base interactions energy: -350.384 where: short stacking energy: -150.129 Base-Backbone interact. energy: 0.231 local terms energy: -146.728206 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -462.757340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.757340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.757340 (E_RNA) where: Base-Base interactions energy: -325.509 where: short stacking energy: -140.231 Base-Backbone interact. energy: -0.402 local terms energy: -136.846050 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -393.204486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.204486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.204486 (E_RNA) where: Base-Base interactions energy: -274.873 where: short stacking energy: -132.072 Base-Backbone interact. energy: -0.627 local terms energy: -117.704966 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -350.190442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.190442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.190442 (E_RNA) where: Base-Base interactions energy: -232.404 where: short stacking energy: -102.100 Base-Backbone interact. energy: -1.249 local terms energy: -116.537638 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -584.525034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.525034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525034 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -179.749 Base-Backbone interact. energy: -0.305 local terms energy: -177.942291 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -47.395 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: 430 Temperature: 0.950000 Total energy: -585.594311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.594311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.594311 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -175.130 Base-Backbone interact. energy: -0.235 local terms energy: -178.110603 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -583.291580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.291580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291580 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.324 local terms energy: -161.558400 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -577.742580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.742580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742580 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -173.482 Base-Backbone interact. energy: -0.850 local terms energy: -168.844379 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -523.522787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.522787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.522787 (E_RNA) where: Base-Base interactions energy: -371.237 where: short stacking energy: -145.950 Base-Backbone interact. energy: -0.518 local terms energy: -151.768306 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -491.667368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.667368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.667368 (E_RNA) where: Base-Base interactions energy: -347.418 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.504 local terms energy: -143.745938 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -496.991133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.991133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.991133 (E_RNA) where: Base-Base interactions energy: -359.582 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.105 local terms energy: -137.304143 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -455.005048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.005048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.005048 (E_RNA) where: Base-Base interactions energy: -317.744 where: short stacking energy: -132.305 Base-Backbone interact. energy: -0.329 local terms energy: -136.932215 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -33.102 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: 430 Temperature: 1.300000 Total energy: -383.610936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.610936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.610936 (E_RNA) where: Base-Base interactions energy: -257.093 where: short stacking energy: -114.051 Base-Backbone interact. energy: -0.281 local terms energy: -126.236134 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -23.909 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: 430 Temperature: 1.350000 Total energy: -331.604896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.604896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.604896 (E_RNA) where: Base-Base interactions energy: -214.410 where: short stacking energy: -88.357 Base-Backbone interact. energy: -0.491 local terms energy: -116.704279 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -14.064 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: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -586.881233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.881233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.881233 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -180.356 Base-Backbone interact. energy: -0.189 local terms energy: -171.856405 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -590.993586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.993586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993586 (E_RNA) where: Base-Base interactions energy: -408.936 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.732 local terms energy: -181.324944 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -52.487 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: 431 Temperature: 1.000000 Total energy: -567.422402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.422402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422402 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -175.913 Base-Backbone interact. energy: -1.261 local terms energy: -161.179014 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -45.793 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: 431 Temperature: 1.050000 Total energy: -565.663260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663260 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -168.069 Base-Backbone interact. energy: 0.074 local terms energy: -159.989648 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -520.209596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.209596 (E_RNA) where: Base-Base interactions energy: -359.383 where: short stacking energy: -150.692 Base-Backbone interact. energy: -0.371 local terms energy: -160.456050 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -36.110 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: 431 Temperature: 1.150000 Total energy: -500.655987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.655987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.655987 (E_RNA) where: Base-Base interactions energy: -352.425 where: short stacking energy: -167.575 Base-Backbone interact. energy: -1.709 local terms energy: -146.522319 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -471.546123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.546123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.546123 (E_RNA) where: Base-Base interactions energy: -329.905 where: short stacking energy: -137.558 Base-Backbone interact. energy: -0.438 local terms energy: -141.203163 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -39.032 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: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -464.013118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.013118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.013118 (E_RNA) where: Base-Base interactions energy: -318.855 where: short stacking energy: -131.237 Base-Backbone interact. energy: 2.222 local terms energy: -147.379217 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -37.484 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: 431 Temperature: 1.300000 Total energy: -384.849264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.849264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.849264 (E_RNA) where: Base-Base interactions energy: -273.012 where: short stacking energy: -116.715 Base-Backbone interact. energy: -0.608 local terms energy: -111.229018 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -356.423532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.423532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.423532 (E_RNA) where: Base-Base interactions energy: -239.622 where: short stacking energy: -114.534 Base-Backbone interact. energy: 1.103 local terms energy: -117.904584 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -24.554 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: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -599.843456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.843456 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -189.799 Base-Backbone interact. energy: -0.247 local terms energy: -180.494232 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -57.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -577.276986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.276986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.276986 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -178.931 Base-Backbone interact. energy: -0.468 local terms energy: -172.713145 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -578.433411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433411 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -177.098 Base-Backbone interact. energy: -1.832 local terms energy: -162.121606 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -577.565399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.565399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.565399 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.930 local terms energy: -157.971423 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -505.736795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.736795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.736795 (E_RNA) where: Base-Base interactions energy: -351.741 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.099 local terms energy: -153.896853 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -506.133694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.133694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.133694 (E_RNA) where: Base-Base interactions energy: -360.183 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.174 local terms energy: -145.776546 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -41.496 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: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -502.690197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.690197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.690197 (E_RNA) where: Base-Base interactions energy: -350.133 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.457 local terms energy: -152.100050 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -446.800775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.800775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.800775 (E_RNA) where: Base-Base interactions energy: -296.998 where: short stacking energy: -127.002 Base-Backbone interact. energy: -0.043 local terms energy: -149.759383 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -348.433282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.433282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.433282 (E_RNA) where: Base-Base interactions energy: -240.196 where: short stacking energy: -103.974 Base-Backbone interact. energy: -0.495 local terms energy: -107.742792 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -373.430193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.430193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.430193 (E_RNA) where: Base-Base interactions energy: -249.611 where: short stacking energy: -106.894 Base-Backbone interact. energy: -1.435 local terms energy: -122.384311 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -587.825173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.825173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825173 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -178.431 Base-Backbone interact. energy: -0.006 local terms energy: -184.510620 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -54.091 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -581.032638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.032638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.032638 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -189.080 Base-Backbone interact. energy: 0.618 local terms energy: -173.932054 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -580.167385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.167385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167385 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.762 local terms energy: -171.157550 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -526.998321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.998321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.998321 (E_RNA) where: Base-Base interactions energy: -361.019 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.067 local terms energy: -165.911832 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -549.077088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.077088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.077088 (E_RNA) where: Base-Base interactions energy: -386.995 where: short stacking energy: -158.757 Base-Backbone interact. energy: 0.032 local terms energy: -162.114391 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -506.710119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.710119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.710119 (E_RNA) where: Base-Base interactions energy: -358.106 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.428 local terms energy: -148.175848 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -38.457 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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -493.179193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.179193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.179193 (E_RNA) where: Base-Base interactions energy: -353.499 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.206 local terms energy: -139.474834 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -39.228 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: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -438.993061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.993061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.993061 (E_RNA) where: Base-Base interactions energy: -313.833 where: short stacking energy: -130.753 Base-Backbone interact. energy: -0.772 local terms energy: -124.387705 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -10.060 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: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -369.960659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.960659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.960659 (E_RNA) where: Base-Base interactions energy: -239.767 where: short stacking energy: -115.653 Base-Backbone interact. energy: -0.277 local terms energy: -129.916855 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -374.858785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.858785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.858785 (E_RNA) where: Base-Base interactions energy: -255.125 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.114 local terms energy: -119.620523 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -595.871797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871797 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -179.769 Base-Backbone interact. energy: -0.153 local terms energy: -186.008818 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -584.543291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.543291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.543291 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -178.780 Base-Backbone interact. energy: -0.308 local terms energy: -184.100953 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -51.788 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: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -593.969113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.969113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.969113 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -192.497 Base-Backbone interact. energy: -0.054 local terms energy: -163.670993 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.837 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -543.177928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.177928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.177928 (E_RNA) where: Base-Base interactions energy: -368.636 where: short stacking energy: -168.946 Base-Backbone interact. energy: -1.624 local terms energy: -172.918909 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -46.405 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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -550.593716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.593716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.593716 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -165.079 Base-Backbone interact. energy: 0.514 local terms energy: -161.751118 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -475.160644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.160644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.160644 (E_RNA) where: Base-Base interactions energy: -332.447 where: short stacking energy: -151.247 Base-Backbone interact. energy: -0.110 local terms energy: -142.604422 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -473.288375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.288375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.288375 (E_RNA) where: Base-Base interactions energy: -335.472 where: short stacking energy: -135.093 Base-Backbone interact. energy: 0.217 local terms energy: -138.033469 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -28.359 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: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -461.561932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.561932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.561932 (E_RNA) where: Base-Base interactions energy: -326.765 where: short stacking energy: -132.304 Base-Backbone interact. energy: -0.220 local terms energy: -134.576453 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -394.802849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.802849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.802849 (E_RNA) where: Base-Base interactions energy: -268.234 where: short stacking energy: -117.071 Base-Backbone interact. energy: 1.328 local terms energy: -127.896336 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -24.055 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: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -339.855634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.855634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.855634 (E_RNA) where: Base-Base interactions energy: -222.310 where: short stacking energy: -102.920 Base-Backbone interact. energy: -0.160 local terms energy: -117.385457 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -17.196 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: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -597.107149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.107149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.107149 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -181.983 Base-Backbone interact. energy: 0.466 local terms energy: -184.292304 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -27.482 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: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -585.916717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.916717 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -169.747 Base-Backbone interact. energy: -1.990 local terms energy: -178.038185 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -48.130 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: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -568.468722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.468722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.468722 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -181.168 Base-Backbone interact. energy: 0.668 local terms energy: -165.573646 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -45.550 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: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -540.335525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.335525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.335525 (E_RNA) where: Base-Base interactions energy: -372.211 where: short stacking energy: -166.502 Base-Backbone interact. energy: 2.725 local terms energy: -170.849928 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -43.996 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -538.146168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.146168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.146168 (E_RNA) where: Base-Base interactions energy: -369.349 where: short stacking energy: -166.984 Base-Backbone interact. energy: -1.816 local terms energy: -166.981301 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -42.795 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: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -494.195454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.195454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.195454 (E_RNA) where: Base-Base interactions energy: -356.031 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.250 local terms energy: -137.913874 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -468.336357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.336357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.336357 (E_RNA) where: Base-Base interactions energy: -329.513 where: short stacking energy: -135.674 Base-Backbone interact. energy: -0.430 local terms energy: -138.392771 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -391.492163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.492163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.492163 (E_RNA) where: Base-Base interactions energy: -263.705 where: short stacking energy: -102.289 Base-Backbone interact. energy: 1.347 local terms energy: -129.133837 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -462.373117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.373117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.373117 (E_RNA) where: Base-Base interactions energy: -327.547 where: short stacking energy: -130.328 Base-Backbone interact. energy: -0.431 local terms energy: -134.395783 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -39.802 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: 435 Temperature: 1.350000 Total energy: -361.093905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.093905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.093905 (E_RNA) where: Base-Base interactions energy: -240.894 where: short stacking energy: -101.836 Base-Backbone interact. energy: 0.381 local terms energy: -120.581386 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -24.882 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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -588.466846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.466846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.466846 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.706 local terms energy: -181.481910 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -584.107501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.107501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107501 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -184.948 Base-Backbone interact. energy: -1.363 local terms energy: -176.530269 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -53.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -561.865825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.865825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.865825 (E_RNA) where: Base-Base interactions energy: -389.287 where: short stacking energy: -160.492 Base-Backbone interact. energy: 1.526 local terms energy: -174.104584 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -26.580 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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -545.038064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.038064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.038064 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -174.751 Base-Backbone interact. energy: -0.166 local terms energy: -150.940153 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -505.102114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.102114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.102114 (E_RNA) where: Base-Base interactions energy: -351.124 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.083 local terms energy: -153.895030 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -527.704635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.704635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.704635 (E_RNA) where: Base-Base interactions energy: -376.015 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.029 local terms energy: -151.661006 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -43.707 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -457.248336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.248336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.248336 (E_RNA) where: Base-Base interactions energy: -312.237 where: short stacking energy: -128.508 Base-Backbone interact. energy: -0.814 local terms energy: -144.196738 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -396.736289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.736289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.736289 (E_RNA) where: Base-Base interactions energy: -266.452 where: short stacking energy: -111.217 Base-Backbone interact. energy: -1.073 local terms energy: -129.210444 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -18.936 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -433.880064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.880064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.880064 (E_RNA) where: Base-Base interactions energy: -294.855 where: short stacking energy: -115.842 Base-Backbone interact. energy: -0.676 local terms energy: -138.349057 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -31.672 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: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -341.778356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.778356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.778356 (E_RNA) where: Base-Base interactions energy: -223.900 where: short stacking energy: -94.945 Base-Backbone interact. energy: 1.093 local terms energy: -118.971265 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -18.981 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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -586.203329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.203329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203329 (E_RNA) where: Base-Base interactions energy: -409.290 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.765 local terms energy: -176.147893 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -577.189906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.189906 (E_RNA) where: Base-Base interactions energy: -406.515 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.441 local terms energy: -170.233987 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -574.125742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.125742 (E_RNA) where: Base-Base interactions energy: -384.924 where: short stacking energy: -177.715 Base-Backbone interact. energy: -0.608 local terms energy: -188.594249 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -53.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -527.687345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.687345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.687345 (E_RNA) where: Base-Base interactions energy: -360.800 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.110 local terms energy: -166.776510 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -46.284 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -509.403838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.403838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.403838 (E_RNA) where: Base-Base interactions energy: -351.775 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.025 local terms energy: -157.604254 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -564.379977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.379977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379977 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -176.143 Base-Backbone interact. energy: -0.007 local terms energy: -172.669088 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -29.604 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: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -445.711147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.711147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.711147 (E_RNA) where: Base-Base interactions energy: -316.905 where: short stacking energy: -135.102 Base-Backbone interact. energy: -0.164 local terms energy: -128.642166 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -458.018825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.018825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.018825 (E_RNA) where: Base-Base interactions energy: -313.654 where: short stacking energy: -133.489 Base-Backbone interact. energy: -0.377 local terms energy: -143.987897 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -401.787713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.787713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.787713 (E_RNA) where: Base-Base interactions energy: -271.805 where: short stacking energy: -113.630 Base-Backbone interact. energy: -0.367 local terms energy: -129.615704 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -368.633727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.633727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.633727 (E_RNA) where: Base-Base interactions energy: -254.058 where: short stacking energy: -119.630 Base-Backbone interact. energy: 4.524 local terms energy: -119.099985 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -586.900948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.900948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.900948 (E_RNA) where: Base-Base interactions energy: -409.960 where: short stacking energy: -177.616 Base-Backbone interact. energy: -0.864 local terms energy: -176.077776 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -581.614417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.614417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614417 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -179.052 Base-Backbone interact. energy: -0.073 local terms energy: -180.824829 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -535.208076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.208076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.208076 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -160.470 Base-Backbone interact. energy: 1.859 local terms energy: -169.909521 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.754 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -564.590372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.590372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.590372 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -186.096 Base-Backbone interact. energy: -0.837 local terms energy: -163.707449 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -559.550194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.550194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.550194 (E_RNA) where: Base-Base interactions energy: -409.107 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.743 local terms energy: -149.700261 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -43.612 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: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -504.472153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.472153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.472153 (E_RNA) where: Base-Base interactions energy: -349.381 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.564 local terms energy: -154.526555 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -40.919 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -472.809248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.809248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.809248 (E_RNA) where: Base-Base interactions energy: -349.076 where: short stacking energy: -138.856 Base-Backbone interact. energy: -1.108 local terms energy: -122.625542 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -450.348401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.348401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.348401 (E_RNA) where: Base-Base interactions energy: -303.982 where: short stacking energy: -123.334 Base-Backbone interact. energy: -0.992 local terms energy: -145.373950 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -416.222373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.222373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.222373 (E_RNA) where: Base-Base interactions energy: -296.831 where: short stacking energy: -125.067 Base-Backbone interact. energy: -0.381 local terms energy: -119.010499 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -28.883 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: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -380.395269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.395269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.395269 (E_RNA) where: Base-Base interactions energy: -264.913 where: short stacking energy: -112.820 Base-Backbone interact. energy: -0.675 local terms energy: -114.807184 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -592.835700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.835700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.835700 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -186.182 Base-Backbone interact. energy: 0.046 local terms energy: -180.997891 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -553.223967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.223967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.223967 (E_RNA) where: Base-Base interactions energy: -381.875 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.855 local terms energy: -170.494181 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -569.571988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.571988 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -180.101 Base-Backbone interact. energy: -0.422 local terms energy: -165.034753 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -578.153593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.153593 (E_RNA) where: Base-Base interactions energy: -411.471 where: short stacking energy: -172.164 Base-Backbone interact. energy: 0.946 local terms energy: -167.628171 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -563.193646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.193646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.193646 (E_RNA) where: Base-Base interactions energy: -390.641 where: short stacking energy: -175.914 Base-Backbone interact. energy: -0.864 local terms energy: -171.688917 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -16.615 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: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -482.852934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.852934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.852934 (E_RNA) where: Base-Base interactions energy: -341.432 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.142 local terms energy: -141.278020 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.810 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: 439 Temperature: 1.200000 Total energy: -478.459505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.459505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.459505 (E_RNA) where: Base-Base interactions energy: -329.535 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.166 local terms energy: -148.758109 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -442.118955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.118955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.118955 (E_RNA) where: Base-Base interactions energy: -298.197 where: short stacking energy: -126.639 Base-Backbone interact. energy: 1.025 local terms energy: -144.947152 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -438.721419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.721419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.721419 (E_RNA) where: Base-Base interactions energy: -308.140 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.202 local terms energy: -130.379354 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -22.638 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: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -378.674029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.674029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.674029 (E_RNA) where: Base-Base interactions energy: -261.330 where: short stacking energy: -108.610 Base-Backbone interact. energy: -0.560 local terms energy: -116.783373 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -602.519616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.519616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.519616 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -178.369 Base-Backbone interact. energy: -0.397 local terms energy: -179.983516 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -550.689284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.689284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.689284 (E_RNA) where: Base-Base interactions energy: -383.327 where: short stacking energy: -162.460 Base-Backbone interact. energy: -1.695 local terms energy: -165.667019 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -46.440 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: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -583.894381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.894381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.894381 (E_RNA) where: Base-Base interactions energy: -412.702 where: short stacking energy: -176.081 Base-Backbone interact. energy: -0.090 local terms energy: -171.102120 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -549.001924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.001924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.001924 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -169.141 Base-Backbone interact. energy: -1.219 local terms energy: -142.731752 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -558.964957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.964957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.964957 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.551 local terms energy: -163.427420 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -498.320196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.320196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.320196 (E_RNA) where: Base-Base interactions energy: -347.550 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.993 local terms energy: -149.777312 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -462.315508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.315508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.315508 (E_RNA) where: Base-Base interactions energy: -324.017 where: short stacking energy: -135.075 Base-Backbone interact. energy: 0.370 local terms energy: -138.668849 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -452.030567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.030567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.030567 (E_RNA) where: Base-Base interactions energy: -314.846 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.149 local terms energy: -137.035412 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -437.606401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.606401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.606401 (E_RNA) where: Base-Base interactions energy: -313.628 where: short stacking energy: -128.430 Base-Backbone interact. energy: -0.723 local terms energy: -123.255402 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -14.522 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: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -380.613524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.613524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.613524 (E_RNA) where: Base-Base interactions energy: -273.245 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.811 local terms energy: -106.557041 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -591.513310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.513310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.513310 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -189.034 Base-Backbone interact. energy: -0.064 local terms energy: -169.831082 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -598.192455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.192455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192455 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -184.916 Base-Backbone interact. energy: -0.017 local terms energy: -171.721800 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -536.807385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.807385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.807385 (E_RNA) where: Base-Base interactions energy: -361.080 where: short stacking energy: -174.755 Base-Backbone interact. energy: -0.057 local terms energy: -175.670215 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.650 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -565.722282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.722282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.722282 (E_RNA) where: Base-Base interactions energy: -406.138 where: short stacking energy: -174.719 Base-Backbone interact. energy: -0.150 local terms energy: -159.434753 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -560.256900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.256900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256900 (E_RNA) where: Base-Base interactions energy: -382.315 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.254 local terms energy: -177.688188 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -26.061 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: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -456.338248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.338248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.338248 (E_RNA) where: Base-Base interactions energy: -326.993 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.267 local terms energy: -129.077727 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -489.404762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.404762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.404762 (E_RNA) where: Base-Base interactions energy: -335.584 where: short stacking energy: -148.871 Base-Backbone interact. energy: -1.001 local terms energy: -152.820044 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -44.545 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: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -477.985786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.985786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.985786 (E_RNA) where: Base-Base interactions energy: -327.026 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.371 local terms energy: -150.588425 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -404.761854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.761854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.761854 (E_RNA) where: Base-Base interactions energy: -276.588 where: short stacking energy: -109.790 Base-Backbone interact. energy: 0.477 local terms energy: -128.651270 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -374.788636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.788636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.788636 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.157 local terms energy: -118.208397 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -615.826976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.826976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.826976 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -182.024 Base-Backbone interact. energy: -0.211 local terms energy: -180.271460 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -53.446 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: 442 Temperature: 0.950000 Total energy: -608.219550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.219550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219550 (E_RNA) where: Base-Base interactions energy: -428.149 where: short stacking energy: -186.320 Base-Backbone interact. energy: -1.058 local terms energy: -179.012697 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -580.531053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.531053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.531053 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -178.180 Base-Backbone interact. energy: -0.504 local terms energy: -171.305949 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -513.469577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.469577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.469577 (E_RNA) where: Base-Base interactions energy: -365.474 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.255 local terms energy: -147.740051 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -41.021 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: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -554.117924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.117924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.117924 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -179.294 Base-Backbone interact. energy: -0.647 local terms energy: -160.882108 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -17.174 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: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -474.055601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.055601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.055601 (E_RNA) where: Base-Base interactions energy: -317.338 where: short stacking energy: -131.676 Base-Backbone interact. energy: 1.001 local terms energy: -157.718807 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -482.075596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.075596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.075596 (E_RNA) where: Base-Base interactions energy: -327.894 where: short stacking energy: -138.252 Base-Backbone interact. energy: -1.538 local terms energy: -152.643658 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -22.203 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: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -440.857188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.857188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.857188 (E_RNA) where: Base-Base interactions energy: -306.940 where: short stacking energy: -131.273 Base-Backbone interact. energy: 0.506 local terms energy: -134.423941 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -385.883352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.883352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.883352 (E_RNA) where: Base-Base interactions energy: -254.996 where: short stacking energy: -125.816 Base-Backbone interact. energy: -0.313 local terms energy: -130.574893 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -339.330955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.330955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.330955 (E_RNA) where: Base-Base interactions energy: -233.482 where: short stacking energy: -107.517 Base-Backbone interact. energy: 0.176 local terms energy: -106.025481 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -16.297 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: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -611.536591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.536591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.536591 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -180.284 Base-Backbone interact. energy: -0.931 local terms energy: -174.677143 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -597.270354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.270354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.270354 (E_RNA) where: Base-Base interactions energy: -426.196 where: short stacking energy: -188.299 Base-Backbone interact. energy: -0.307 local terms energy: -170.767585 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -48.734 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: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -568.047294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.047294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047294 (E_RNA) where: Base-Base interactions energy: -401.989 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.123 local terms energy: -165.934988 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -548.633554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.633554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.633554 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -175.552 Base-Backbone interact. energy: -0.573 local terms energy: -163.145449 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -514.359494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.359494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.359494 (E_RNA) where: Base-Base interactions energy: -363.385 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.460 local terms energy: -150.514546 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -470.692761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.692761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.692761 (E_RNA) where: Base-Base interactions energy: -319.175 where: short stacking energy: -135.226 Base-Backbone interact. energy: -0.485 local terms energy: -151.033237 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -479.212481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.212481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.212481 (E_RNA) where: Base-Base interactions energy: -343.249 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.961 local terms energy: -135.002804 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -453.982460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.982460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.982460 (E_RNA) where: Base-Base interactions energy: -312.283 where: short stacking energy: -130.718 Base-Backbone interact. energy: 0.718 local terms energy: -142.416964 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -27.324 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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -396.650566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.650566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.650566 (E_RNA) where: Base-Base interactions energy: -263.466 where: short stacking energy: -111.402 Base-Backbone interact. energy: -1.514 local terms energy: -131.670855 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -355.518644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.518644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.518644 (E_RNA) where: Base-Base interactions energy: -244.111 where: short stacking energy: -105.632 Base-Backbone interact. energy: -0.218 local terms energy: -111.189610 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -594.878468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.878468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.878468 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.741 local terms energy: -175.311448 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -47.756 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: 444 Temperature: 0.950000 Total energy: -596.558367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.558367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.558367 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -175.418 Base-Backbone interact. energy: -0.017 local terms energy: -177.012914 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -26.555 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -561.700766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.700766 (E_RNA) where: Base-Base interactions energy: -387.666 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.114 local terms energy: -173.921264 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -26.251 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -548.690301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.690301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.690301 (E_RNA) where: Base-Base interactions energy: -394.523 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.038 local terms energy: -154.129516 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -40.199 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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -492.978012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.978012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.978012 (E_RNA) where: Base-Base interactions energy: -335.601 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.601 local terms energy: -156.776373 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -498.033771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.033771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.033771 (E_RNA) where: Base-Base interactions energy: -355.124 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.141 local terms energy: -142.768241 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -40.597 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: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -462.100507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.100507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.100507 (E_RNA) where: Base-Base interactions energy: -330.500 where: short stacking energy: -139.299 Base-Backbone interact. energy: -0.404 local terms energy: -131.196557 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -29.247 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: 444 Temperature: 1.250000 Total energy: -467.927217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.927217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.927217 (E_RNA) where: Base-Base interactions energy: -326.843 where: short stacking energy: -147.468 Base-Backbone interact. energy: 0.062 local terms energy: -141.146525 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -17.902 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -378.550791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.550791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.550791 (E_RNA) where: Base-Base interactions energy: -257.164 where: short stacking energy: -105.349 Base-Backbone interact. energy: -0.336 local terms energy: -121.050307 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -13.579 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -332.383025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.383025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.383025 (E_RNA) where: Base-Base interactions energy: -227.320 where: short stacking energy: -99.196 Base-Backbone interact. energy: -0.079 local terms energy: -104.984329 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -10.268 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: 445 Temperature: 0.900000 Total energy: -610.372560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.372560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.372560 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -184.220 Base-Backbone interact. energy: -0.103 local terms energy: -174.694726 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -603.381867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.381867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381867 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.231 local terms energy: -170.234689 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -543.077748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.077748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.077748 (E_RNA) where: Base-Base interactions energy: -385.632 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.410 local terms energy: -157.035875 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -46.087 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: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -509.974954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.974954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.974954 (E_RNA) where: Base-Base interactions energy: -360.571 where: short stacking energy: -147.772 Base-Backbone interact. energy: 0.122 local terms energy: -149.525798 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -36.127 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: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -544.371363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.371363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.371363 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.930 local terms energy: -167.046154 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -492.608236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.608236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.608236 (E_RNA) where: Base-Base interactions energy: -343.268 where: short stacking energy: -146.988 Base-Backbone interact. energy: -1.089 local terms energy: -148.251632 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -35.360 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: 445 Temperature: 1.200000 Total energy: -479.557265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.557265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.557265 (E_RNA) where: Base-Base interactions energy: -331.400 where: short stacking energy: -145.662 Base-Backbone interact. energy: -0.091 local terms energy: -148.066574 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -428.595412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.595412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.595412 (E_RNA) where: Base-Base interactions energy: -304.449 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.055 local terms energy: -124.090985 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -407.208034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.208034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.208034 (E_RNA) where: Base-Base interactions energy: -277.111 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.265 local terms energy: -129.832532 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -24.700 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -319.667375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.667375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.667375 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -99.150 Base-Backbone interact. energy: 1.762 local terms energy: -109.686532 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -612.869743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.869743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.869743 (E_RNA) where: Base-Base interactions energy: -441.725 where: short stacking energy: -190.557 Base-Backbone interact. energy: -0.425 local terms energy: -170.719559 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -587.839808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.839808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.839808 (E_RNA) where: Base-Base interactions energy: -411.868 where: short stacking energy: -178.933 Base-Backbone interact. energy: -0.316 local terms energy: -175.656112 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -563.184147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.184147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.184147 (E_RNA) where: Base-Base interactions energy: -396.177 where: short stacking energy: -178.640 Base-Backbone interact. energy: -0.023 local terms energy: -166.984922 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -516.746855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.746855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.746855 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.020 local terms energy: -146.089672 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -18.593 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: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -543.463084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.463084 (E_RNA) where: Base-Base interactions energy: -386.733 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.312 local terms energy: -156.418325 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -485.069916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.069916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.069916 (E_RNA) where: Base-Base interactions energy: -338.031 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.318 local terms energy: -146.721022 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -429.336945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.336945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.336945 (E_RNA) where: Base-Base interactions energy: -286.337 where: short stacking energy: -120.600 Base-Backbone interact. energy: 3.291 local terms energy: -146.291226 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -459.397086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.397086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.397086 (E_RNA) where: Base-Base interactions energy: -309.939 where: short stacking energy: -144.607 Base-Backbone interact. energy: -0.475 local terms energy: -148.983447 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -398.117199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.117199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.117199 (E_RNA) where: Base-Base interactions energy: -274.031 where: short stacking energy: -120.341 Base-Backbone interact. energy: -0.846 local terms energy: -123.240305 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -322.917771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.917771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.917771 (E_RNA) where: Base-Base interactions energy: -210.880 where: short stacking energy: -101.935 Base-Backbone interact. energy: 0.852 local terms energy: -112.890263 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -19.769 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: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -616.991602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.991602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.991602 (E_RNA) where: Base-Base interactions energy: -443.904 where: short stacking energy: -185.651 Base-Backbone interact. energy: -0.066 local terms energy: -173.021892 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -588.654331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.654331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.654331 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -178.536 Base-Backbone interact. energy: -0.081 local terms energy: -168.847483 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -552.327049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.327049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.327049 (E_RNA) where: Base-Base interactions energy: -388.790 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.782 local terms energy: -162.755264 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -560.420946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.420946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.420946 (E_RNA) where: Base-Base interactions energy: -399.359 where: short stacking energy: -174.242 Base-Backbone interact. energy: -0.021 local terms energy: -161.041390 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -501.934631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.934631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.934631 (E_RNA) where: Base-Base interactions energy: -344.682 where: short stacking energy: -155.501 Base-Backbone interact. energy: 2.209 local terms energy: -159.461768 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -43.730 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: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -476.806842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.806842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.806842 (E_RNA) where: Base-Base interactions energy: -323.817 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.876 local terms energy: -152.113946 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -425.753261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.753261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.753261 (E_RNA) where: Base-Base interactions energy: -297.978 where: short stacking energy: -130.530 Base-Backbone interact. energy: 0.892 local terms energy: -128.667463 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -434.706803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.706803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.706803 (E_RNA) where: Base-Base interactions energy: -302.818 where: short stacking energy: -132.340 Base-Backbone interact. energy: -0.168 local terms energy: -131.720739 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -31.589 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: 447 Temperature: 1.300000 Total energy: -416.887944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.887944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.887944 (E_RNA) where: Base-Base interactions energy: -291.704 where: short stacking energy: -111.644 Base-Backbone interact. energy: 1.042 local terms energy: -126.225556 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -12.534 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: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -274.116808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.116808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.116808 (E_RNA) where: Base-Base interactions energy: -164.444 where: short stacking energy: -82.794 Base-Backbone interact. energy: -0.884 local terms energy: -108.789295 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -10.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -608.542594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.542594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.542594 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -179.192 Base-Backbone interact. energy: -0.180 local terms energy: -179.942094 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -589.899423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.899423 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -177.357 Base-Backbone interact. energy: -1.025 local terms energy: -182.917847 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -27.387 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: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -564.223451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.223451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223451 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.077 local terms energy: -166.704543 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -46.139 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: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -548.185104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.185104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.185104 (E_RNA) where: Base-Base interactions energy: -386.420 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.165 local terms energy: -161.600792 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -498.544818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.544818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.544818 (E_RNA) where: Base-Base interactions energy: -341.893 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.570 local terms energy: -156.081965 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -486.108647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.108647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.108647 (E_RNA) where: Base-Base interactions energy: -341.980 where: short stacking energy: -157.399 Base-Backbone interact. energy: -1.208 local terms energy: -142.920781 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -36.529 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: 448 Temperature: 1.200000 Total energy: -478.455632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.455632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.455632 (E_RNA) where: Base-Base interactions energy: -331.074 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.296 local terms energy: -147.085393 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -34.953 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: 448 Temperature: 1.250000 Total energy: -399.955253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.955253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.955253 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -129.562 Base-Backbone interact. energy: -1.107 local terms energy: -121.701765 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -389.169470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.169470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.169470 (E_RNA) where: Base-Base interactions energy: -280.714 where: short stacking energy: -108.777 Base-Backbone interact. energy: -0.569 local terms energy: -107.887153 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -275.508500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.508500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.508500 (E_RNA) where: Base-Base interactions energy: -171.004 where: short stacking energy: -81.535 Base-Backbone interact. energy: -0.388 local terms energy: -104.116158 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -22.625 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: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -608.356435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.356435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.356435 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -183.604 Base-Backbone interact. energy: -0.168 local terms energy: -178.107310 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -586.840270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.840270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840270 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.148 local terms energy: -172.604634 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -562.235460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.235460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.235460 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.677 local terms energy: -156.623787 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -539.379034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.379034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.379034 (E_RNA) where: Base-Base interactions energy: -363.131 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.461 local terms energy: -175.786831 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.510 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: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -494.414531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.414531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.414531 (E_RNA) where: Base-Base interactions energy: -344.122 where: short stacking energy: -147.848 Base-Backbone interact. energy: -0.274 local terms energy: -150.018732 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -479.803085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.803085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.803085 (E_RNA) where: Base-Base interactions energy: -331.799 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.907 local terms energy: -147.097826 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -468.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.948452 (E_RNA) where: Base-Base interactions energy: -327.406 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.174 local terms energy: -141.367913 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -410.511128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.511128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.511128 (E_RNA) where: Base-Base interactions energy: -280.323 where: short stacking energy: -139.581 Base-Backbone interact. energy: -0.861 local terms energy: -129.327197 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -363.067140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.067140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.067140 (E_RNA) where: Base-Base interactions energy: -246.545 where: short stacking energy: -107.186 Base-Backbone interact. energy: 0.237 local terms energy: -116.758338 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -281.411959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.411959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.411959 (E_RNA) where: Base-Base interactions energy: -191.093 where: short stacking energy: -74.206 Base-Backbone interact. energy: -0.945 local terms energy: -89.374385 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -597.054227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.054227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.054227 (E_RNA) where: Base-Base interactions energy: -421.735 where: short stacking energy: -185.234 Base-Backbone interact. energy: -0.333 local terms energy: -174.986265 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -45.817 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -589.343770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.343770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.343770 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -182.632 Base-Backbone interact. energy: -0.491 local terms energy: -176.741146 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -567.870968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.870968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.870968 (E_RNA) where: Base-Base interactions energy: -402.654 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.249 local terms energy: -164.968104 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -566.818156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.818156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.818156 (E_RNA) where: Base-Base interactions energy: -399.212 where: short stacking energy: -176.213 Base-Backbone interact. energy: -0.088 local terms energy: -167.518305 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -470.718775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.718775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.718775 (E_RNA) where: Base-Base interactions energy: -335.619 where: short stacking energy: -137.407 Base-Backbone interact. energy: 0.138 local terms energy: -135.237632 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -479.693507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.693507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.693507 (E_RNA) where: Base-Base interactions energy: -331.128 where: short stacking energy: -146.487 Base-Backbone interact. energy: 0.092 local terms energy: -148.657181 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -454.705667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.705667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.705667 (E_RNA) where: Base-Base interactions energy: -315.641 where: short stacking energy: -134.408 Base-Backbone interact. energy: -1.442 local terms energy: -137.622897 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -20.273 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: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -403.628031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.628031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.628031 (E_RNA) where: Base-Base interactions energy: -277.218 where: short stacking energy: -134.809 Base-Backbone interact. energy: -0.262 local terms energy: -126.148094 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -360.143240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.143240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.143240 (E_RNA) where: Base-Base interactions energy: -240.490 where: short stacking energy: -106.117 Base-Backbone interact. energy: -0.322 local terms energy: -119.331750 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -16.165 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -418.299633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.299633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.299633 (E_RNA) where: Base-Base interactions energy: -297.845 where: short stacking energy: -110.296 Base-Backbone interact. energy: 1.200 local terms energy: -121.655184 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -12.473 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: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -600.547978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.547978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547978 (E_RNA) where: Base-Base interactions energy: -420.794 where: short stacking energy: -189.989 Base-Backbone interact. energy: -0.726 local terms energy: -179.028723 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -587.168025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.168025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.168025 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -182.653 Base-Backbone interact. energy: -0.911 local terms energy: -161.959687 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -46.782 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: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -570.636049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.636049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.636049 (E_RNA) where: Base-Base interactions energy: -400.511 where: short stacking energy: -174.774 Base-Backbone interact. energy: -0.022 local terms energy: -170.102983 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -46.486 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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -571.810609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.810609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.810609 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -183.181 Base-Backbone interact. energy: -0.120 local terms energy: -169.032279 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -499.737316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.737316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.737316 (E_RNA) where: Base-Base interactions energy: -357.183 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.478 local terms energy: -142.076792 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -483.727851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.727851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.727851 (E_RNA) where: Base-Base interactions energy: -332.123 where: short stacking energy: -156.327 Base-Backbone interact. energy: 6.586 local terms energy: -158.191308 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -459.607360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.607360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.607360 (E_RNA) where: Base-Base interactions energy: -308.958 where: short stacking energy: -125.879 Base-Backbone interact. energy: -0.102 local terms energy: -150.547445 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -405.716937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.716937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.716937 (E_RNA) where: Base-Base interactions energy: -270.994 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.131 local terms energy: -134.591844 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -367.610687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.610687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.610687 (E_RNA) where: Base-Base interactions energy: -254.500 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.811 local terms energy: -112.299490 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -13.819 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -412.999791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.999791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.999791 (E_RNA) where: Base-Base interactions energy: -307.127 where: short stacking energy: -118.681 Base-Backbone interact. energy: 0.823 local terms energy: -106.695316 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -600.620411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.620411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620411 (E_RNA) where: Base-Base interactions energy: -429.112 where: short stacking energy: -186.629 Base-Backbone interact. energy: -0.829 local terms energy: -170.678763 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -590.339546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.339546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339546 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -193.457 Base-Backbone interact. energy: -1.313 local terms energy: -156.648616 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -52.056 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -568.632226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.632226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632226 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.807 local terms energy: -160.159972 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -568.963698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.963698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.963698 (E_RNA) where: Base-Base interactions energy: -394.113 where: short stacking energy: -182.183 Base-Backbone interact. energy: -0.918 local terms energy: -173.932298 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -488.201289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.201289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.201289 (E_RNA) where: Base-Base interactions energy: -337.018 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.138 local terms energy: -151.044689 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -474.210330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.210330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.210330 (E_RNA) where: Base-Base interactions energy: -325.351 where: short stacking energy: -139.973 Base-Backbone interact. energy: -0.665 local terms energy: -148.193794 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -31.743 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: 452 Temperature: 1.200000 Total energy: -457.469164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.469164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.469164 (E_RNA) where: Base-Base interactions energy: -315.894 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.146 local terms energy: -141.430009 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -460.209031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.209031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.209031 (E_RNA) where: Base-Base interactions energy: -318.474 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.247 local terms energy: -141.487722 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -37.242 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -364.542982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.542982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.542982 (E_RNA) where: Base-Base interactions energy: -250.895 where: short stacking energy: -123.164 Base-Backbone interact. energy: -0.505 local terms energy: -113.142744 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -372.032084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.032084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.032084 (E_RNA) where: Base-Base interactions energy: -257.989 where: short stacking energy: -107.342 Base-Backbone interact. energy: 1.492 local terms energy: -115.535044 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -605.144839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.144839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144839 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -181.319 Base-Backbone interact. energy: -0.027 local terms energy: -183.283403 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -605.804291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.804291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.804291 (E_RNA) where: Base-Base interactions energy: -427.163 where: short stacking energy: -189.375 Base-Backbone interact. energy: -0.391 local terms energy: -178.249872 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -572.950045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.950045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.950045 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -176.088 Base-Backbone interact. energy: -0.726 local terms energy: -171.040626 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -47.458 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: 453 Temperature: 1.050000 Total energy: -572.629033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.629033 (E_RNA) where: Base-Base interactions energy: -396.725 where: short stacking energy: -183.506 Base-Backbone interact. energy: -0.004 local terms energy: -175.900044 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -505.376761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.376761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.376761 (E_RNA) where: Base-Base interactions energy: -345.829 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.905 local terms energy: -158.642035 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -482.861801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.861801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.861801 (E_RNA) where: Base-Base interactions energy: -321.873 where: short stacking energy: -138.975 Base-Backbone interact. energy: 0.147 local terms energy: -161.135202 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -455.666776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.666776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.666776 (E_RNA) where: Base-Base interactions energy: -314.451 where: short stacking energy: -141.833 Base-Backbone interact. energy: -0.158 local terms energy: -141.057129 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -455.325838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.325838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.325838 (E_RNA) where: Base-Base interactions energy: -325.504 where: short stacking energy: -133.098 Base-Backbone interact. energy: -0.225 local terms energy: -129.596779 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -18.459 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -367.903315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.903315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.903315 (E_RNA) where: Base-Base interactions energy: -249.925 where: short stacking energy: -122.630 Base-Backbone interact. energy: 1.283 local terms energy: -119.261730 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -21.856 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -382.680126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.680126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.680126 (E_RNA) where: Base-Base interactions energy: -253.999 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.568 local terms energy: -128.113005 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -27.226 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: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -595.170091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.170091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.170091 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -183.988 Base-Backbone interact. energy: -0.089 local terms energy: -178.340959 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -600.183026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.183026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.183026 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -178.186 Base-Backbone interact. energy: -0.541 local terms energy: -179.639286 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -566.256369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.256369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.256369 (E_RNA) where: Base-Base interactions energy: -396.034 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.278 local terms energy: -169.944875 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -569.079587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079587 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -178.563 Base-Backbone interact. energy: -0.002 local terms energy: -168.851962 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -54.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -507.930854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.930854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.930854 (E_RNA) where: Base-Base interactions energy: -356.077 where: short stacking energy: -166.566 Base-Backbone interact. energy: 1.492 local terms energy: -153.346529 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -48.519 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: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -471.461059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.461059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.461059 (E_RNA) where: Base-Base interactions energy: -331.385 where: short stacking energy: -137.213 Base-Backbone interact. energy: -1.043 local terms energy: -139.032504 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -473.680520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.680520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.680520 (E_RNA) where: Base-Base interactions energy: -323.248 where: short stacking energy: -137.884 Base-Backbone interact. energy: 1.192 local terms energy: -151.624838 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -484.357859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.357859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.357859 (E_RNA) where: Base-Base interactions energy: -331.627 where: short stacking energy: -158.660 Base-Backbone interact. energy: 0.045 local terms energy: -152.775075 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -396.157933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.157933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.157933 (E_RNA) where: Base-Base interactions energy: -279.663 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.530 local terms energy: -115.964376 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -19.501 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: 454 Temperature: 1.350000 Total energy: -331.388102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.388102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.388102 (E_RNA) where: Base-Base interactions energy: -220.806 where: short stacking energy: -94.682 Base-Backbone interact. energy: -0.092 local terms energy: -110.490087 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -606.515424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.515424 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -195.792 Base-Backbone interact. energy: -0.354 local terms energy: -170.814636 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -596.208126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.208126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.208126 (E_RNA) where: Base-Base interactions energy: -418.076 where: short stacking energy: -182.684 Base-Backbone interact. energy: -0.043 local terms energy: -178.089436 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -26.298 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -576.446144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.446144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.446144 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -172.634 Base-Backbone interact. energy: 0.391 local terms energy: -158.549204 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -559.107323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.107323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.107323 (E_RNA) where: Base-Base interactions energy: -381.298 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.625 local terms energy: -177.184200 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -29.183 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: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -499.288298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.288298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.288298 (E_RNA) where: Base-Base interactions energy: -351.455 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.275 local terms energy: -147.558757 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -494.757741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.757741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.757741 (E_RNA) where: Base-Base interactions energy: -337.940 where: short stacking energy: -151.333 Base-Backbone interact. energy: -0.804 local terms energy: -156.013964 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -43.257 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -478.797523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.797523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.797523 (E_RNA) where: Base-Base interactions energy: -337.126 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.528 local terms energy: -141.144016 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -33.789 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: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -437.469867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.469867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.469867 (E_RNA) where: Base-Base interactions energy: -301.337 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.156 local terms energy: -135.976905 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -377.635385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.635385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.635385 (E_RNA) where: Base-Base interactions energy: -259.028 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.329 local terms energy: -118.278494 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -338.551240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.551240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.551240 (E_RNA) where: Base-Base interactions energy: -223.406 where: short stacking energy: -104.019 Base-Backbone interact. energy: -0.461 local terms energy: -114.684651 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -18.262 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -606.285956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.285956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285956 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -195.781 Base-Backbone interact. energy: -0.496 local terms energy: -180.133588 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -595.203858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.203858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.203858 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -192.337 Base-Backbone interact. energy: -0.057 local terms energy: -170.689860 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -20.170 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -570.464610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.464610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.464610 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.505 local terms energy: -172.631646 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -564.988172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.988172 (E_RNA) where: Base-Base interactions energy: -396.215 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.663 local terms energy: -168.110725 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -19.837 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -530.987585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.987585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.987585 (E_RNA) where: Base-Base interactions energy: -364.338 where: short stacking energy: -159.202 Base-Backbone interact. energy: -1.640 local terms energy: -165.009421 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -43.211 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -491.061081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.061081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.061081 (E_RNA) where: Base-Base interactions energy: -338.292 where: short stacking energy: -140.566 Base-Backbone interact. energy: -1.238 local terms energy: -151.530816 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.387 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: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -492.237198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.237198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.237198 (E_RNA) where: Base-Base interactions energy: -344.732 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.370 local terms energy: -147.134578 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -16.088 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: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -441.488156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.488156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.488156 (E_RNA) where: Base-Base interactions energy: -307.455 where: short stacking energy: -129.918 Base-Backbone interact. energy: 0.274 local terms energy: -134.306971 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -415.591222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.591222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.591222 (E_RNA) where: Base-Base interactions energy: -270.136 where: short stacking energy: -131.316 Base-Backbone interact. energy: -1.193 local terms energy: -144.262137 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -340.488280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.488280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.488280 (E_RNA) where: Base-Base interactions energy: -233.817 where: short stacking energy: -91.211 Base-Backbone interact. energy: -0.587 local terms energy: -106.084075 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -4.472 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: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -604.956241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.956241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.956241 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -188.840 Base-Backbone interact. energy: 0.845 local terms energy: -182.445372 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -585.512300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.512300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.512300 (E_RNA) where: Base-Base interactions energy: -420.985 where: short stacking energy: -185.032 Base-Backbone interact. energy: -0.321 local terms energy: -164.206899 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -53.228 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: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -585.117344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.117344 (E_RNA) where: Base-Base interactions energy: -413.468 where: short stacking energy: -181.566 Base-Backbone interact. energy: -0.012 local terms energy: -171.637547 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -525.480647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.480647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.480647 (E_RNA) where: Base-Base interactions energy: -369.919 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.731 local terms energy: -154.830455 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -551.005062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.005062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.005062 (E_RNA) where: Base-Base interactions energy: -385.700 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.702 local terms energy: -164.602448 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -480.251649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.251649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.251649 (E_RNA) where: Base-Base interactions energy: -331.077 where: short stacking energy: -129.390 Base-Backbone interact. energy: -1.505 local terms energy: -147.669436 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -488.270382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.270382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.270382 (E_RNA) where: Base-Base interactions energy: -335.321 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.082 local terms energy: -152.868013 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -459.027295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.027295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.027295 (E_RNA) where: Base-Base interactions energy: -316.927 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.526 local terms energy: -141.574002 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -400.506062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.506062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.506062 (E_RNA) where: Base-Base interactions energy: -274.136 where: short stacking energy: -122.495 Base-Backbone interact. energy: -0.154 local terms energy: -126.216613 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -29.903 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: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -330.273124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.273124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.273124 (E_RNA) where: Base-Base interactions energy: -222.805 where: short stacking energy: -99.695 Base-Backbone interact. energy: 0.206 local terms energy: -107.674738 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -12.610 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: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -606.983056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.983056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.983056 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -185.618 Base-Backbone interact. energy: -0.236 local terms energy: -171.885645 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -52.116 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: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -581.785195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785195 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -175.442 Base-Backbone interact. energy: 0.178 local terms energy: -175.768726 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -588.360113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.360113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.360113 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -185.203 Base-Backbone interact. energy: 0.822 local terms energy: -177.197316 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -525.465688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.465688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.465688 (E_RNA) where: Base-Base interactions energy: -366.046 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.818 local terms energy: -158.601700 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -545.412167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.412167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.412167 (E_RNA) where: Base-Base interactions energy: -386.114 where: short stacking energy: -170.339 Base-Backbone interact. energy: -2.196 local terms energy: -157.102651 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.887 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: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -498.096222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.096222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.096222 (E_RNA) where: Base-Base interactions energy: -339.486 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.840 local terms energy: -157.770045 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -41.159 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: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -489.877607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.877607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.877607 (E_RNA) where: Base-Base interactions energy: -340.823 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.959 local terms energy: -148.096338 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -453.281317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.281317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.281317 (E_RNA) where: Base-Base interactions energy: -317.708 where: short stacking energy: -135.441 Base-Backbone interact. energy: -0.237 local terms energy: -135.336625 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -356.001513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.001513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.001513 (E_RNA) where: Base-Base interactions energy: -227.763 where: short stacking energy: -106.211 Base-Backbone interact. energy: -0.712 local terms energy: -127.526085 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -20.756 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -384.670663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.670663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.670663 (E_RNA) where: Base-Base interactions energy: -276.478 where: short stacking energy: -124.758 Base-Backbone interact. energy: -1.504 local terms energy: -106.688609 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -19.959 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -606.096485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.096485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.096485 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -184.938 Base-Backbone interact. energy: 0.386 local terms energy: -188.268814 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -593.668637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.668637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.668637 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -183.147 Base-Backbone interact. energy: 0.385 local terms energy: -173.379751 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -48.643 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -574.322341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.322341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322341 (E_RNA) where: Base-Base interactions energy: -399.021 where: short stacking energy: -177.946 Base-Backbone interact. energy: -0.335 local terms energy: -174.966739 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.907 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: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -549.789950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.789950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.789950 (E_RNA) where: Base-Base interactions energy: -374.902 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.002 local terms energy: -174.885964 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.477 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -510.930937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.930937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.930937 (E_RNA) where: Base-Base interactions energy: -353.328 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.846 local terms energy: -156.756905 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -493.859201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.859201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.859201 (E_RNA) where: Base-Base interactions energy: -348.863 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.308 local terms energy: -144.687262 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -38.846 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: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -484.804749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.804749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.804749 (E_RNA) where: Base-Base interactions energy: -327.496 where: short stacking energy: -157.958 Base-Backbone interact. energy: 1.057 local terms energy: -158.365650 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -39.585 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: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -441.331237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.331237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.331237 (E_RNA) where: Base-Base interactions energy: -302.083 where: short stacking energy: -115.291 Base-Backbone interact. energy: -0.849 local terms energy: -138.399980 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -354.016738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.016738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.016738 (E_RNA) where: Base-Base interactions energy: -228.952 where: short stacking energy: -100.112 Base-Backbone interact. energy: -0.738 local terms energy: -124.326564 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -16.108 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: 459 Temperature: 1.350000 Total energy: -398.465895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.465895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.465895 (E_RNA) where: Base-Base interactions energy: -293.301 where: short stacking energy: -122.842 Base-Backbone interact. energy: -0.380 local terms energy: -104.784591 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -20.009 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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -609.411671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.411671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.411671 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -188.837 Base-Backbone interact. energy: -0.168 local terms energy: -181.837100 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -27.951 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: 460 Temperature: 0.950000 Total energy: -596.564582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.564582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.564582 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -186.428 Base-Backbone interact. energy: -0.949 local terms energy: -178.492010 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -572.213848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.213848 (E_RNA) where: Base-Base interactions energy: -400.712 where: short stacking energy: -179.492 Base-Backbone interact. energy: -0.400 local terms energy: -171.102483 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -26.132 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: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -575.116624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.116624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.116624 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -180.315 Base-Backbone interact. energy: -0.632 local terms energy: -183.197636 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -26.623 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: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -523.931418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.931418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.931418 (E_RNA) where: Base-Base interactions energy: -371.200 where: short stacking energy: -166.411 Base-Backbone interact. energy: 0.666 local terms energy: -153.398075 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -506.471217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.471217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.471217 (E_RNA) where: Base-Base interactions energy: -352.035 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.070 local terms energy: -154.366377 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -498.003219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.003219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.003219 (E_RNA) where: Base-Base interactions energy: -341.219 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.988 local terms energy: -155.796053 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -468.036540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.036540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.036540 (E_RNA) where: Base-Base interactions energy: -329.405 where: short stacking energy: -135.496 Base-Backbone interact. energy: 0.535 local terms energy: -139.166765 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -424.176011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.176011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.176011 (E_RNA) where: Base-Base interactions energy: -305.700 where: short stacking energy: -119.684 Base-Backbone interact. energy: -0.089 local terms energy: -118.387195 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -22.483 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: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -368.649602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.649602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.649602 (E_RNA) where: Base-Base interactions energy: -245.773 where: short stacking energy: -109.929 Base-Backbone interact. energy: 0.320 local terms energy: -123.195825 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -603.223521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223521 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -189.204 Base-Backbone interact. energy: -0.803 local terms energy: -175.729803 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -591.470857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.470857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.470857 (E_RNA) where: Base-Base interactions energy: -423.942 where: short stacking energy: -182.842 Base-Backbone interact. energy: -0.276 local terms energy: -167.253592 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -46.581 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: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -587.672375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.672375 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -175.008 Base-Backbone interact. energy: 1.989 local terms energy: -182.555437 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -27.069 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: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -565.631546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.631546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.631546 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.127 local terms energy: -171.830383 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -497.551670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.551670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551670 (E_RNA) where: Base-Base interactions energy: -343.095 where: short stacking energy: -147.883 Base-Backbone interact. energy: -0.913 local terms energy: -153.543684 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -27.219 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: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -492.772055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.772055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.772055 (E_RNA) where: Base-Base interactions energy: -347.463 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.764 local terms energy: -144.544857 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -494.779719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.779719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.779719 (E_RNA) where: Base-Base interactions energy: -341.697 where: short stacking energy: -146.227 Base-Backbone interact. energy: -1.241 local terms energy: -151.842318 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -31.991 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: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -456.237873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.237873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.237873 (E_RNA) where: Base-Base interactions energy: -327.593 where: short stacking energy: -131.160 Base-Backbone interact. energy: -0.808 local terms energy: -127.837241 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -435.225801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.225801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.225801 (E_RNA) where: Base-Base interactions energy: -298.315 where: short stacking energy: -122.651 Base-Backbone interact. energy: -0.876 local terms energy: -136.035514 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -386.728150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.728150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.728150 (E_RNA) where: Base-Base interactions energy: -247.390 where: short stacking energy: -97.960 Base-Backbone interact. energy: -0.468 local terms energy: -138.870098 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -590.486331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.486331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486331 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -188.977 Base-Backbone interact. energy: -0.663 local terms energy: -166.802359 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -604.160138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.160138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.160138 (E_RNA) where: Base-Base interactions energy: -414.235 where: short stacking energy: -182.043 Base-Backbone interact. energy: -0.008 local terms energy: -189.916789 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -54.889 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: 462 Temperature: 1.000000 Total energy: -570.023015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.023015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.023015 (E_RNA) where: Base-Base interactions energy: -405.518 where: short stacking energy: -185.356 Base-Backbone interact. energy: -0.733 local terms energy: -163.771891 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -570.591347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.591347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.591347 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -168.839 Base-Backbone interact. energy: -1.332 local terms energy: -173.255687 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -45.956 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: 462 Temperature: 1.100000 Total energy: -522.204528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.204528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.204528 (E_RNA) where: Base-Base interactions energy: -359.746 where: short stacking energy: -139.534 Base-Backbone interact. energy: -0.573 local terms energy: -161.886048 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -36.656 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: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -475.512224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.512224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.512224 (E_RNA) where: Base-Base interactions energy: -334.117 where: short stacking energy: -136.909 Base-Backbone interact. energy: -1.441 local terms energy: -139.955009 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -472.082595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.082595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.082595 (E_RNA) where: Base-Base interactions energy: -341.953 where: short stacking energy: -143.315 Base-Backbone interact. energy: -0.809 local terms energy: -129.320606 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -459.594847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.594847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.594847 (E_RNA) where: Base-Base interactions energy: -313.678 where: short stacking energy: -134.405 Base-Backbone interact. energy: 1.631 local terms energy: -147.547632 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -427.956498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.956498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.956498 (E_RNA) where: Base-Base interactions energy: -302.138 where: short stacking energy: -125.078 Base-Backbone interact. energy: -0.688 local terms energy: -125.129788 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -390.777981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.777981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.777981 (E_RNA) where: Base-Base interactions energy: -290.132 where: short stacking energy: -114.874 Base-Backbone interact. energy: -1.470 local terms energy: -99.175875 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -22.610 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: 463 Temperature: 0.900000 Total energy: -600.896200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.896200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896200 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -191.057 Base-Backbone interact. energy: -0.347 local terms energy: -176.998228 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -591.372238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372238 (E_RNA) where: Base-Base interactions energy: -428.597 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.375 local terms energy: -162.400157 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -568.007849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.007849 (E_RNA) where: Base-Base interactions energy: -388.792 where: short stacking energy: -182.347 Base-Backbone interact. energy: -0.580 local terms energy: -178.635852 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -575.672657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.672657 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -179.028 Base-Backbone interact. energy: 2.425 local terms energy: -164.316198 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.853 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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -510.092923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.092923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.092923 (E_RNA) where: Base-Base interactions energy: -357.452 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.520 local terms energy: -152.121131 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -480.966410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.966410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.966410 (E_RNA) where: Base-Base interactions energy: -337.532 where: short stacking energy: -140.896 Base-Backbone interact. energy: 6.350 local terms energy: -149.783577 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -33.130 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: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -465.691435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.691435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.691435 (E_RNA) where: Base-Base interactions energy: -336.727 where: short stacking energy: -132.120 Base-Backbone interact. energy: -0.705 local terms energy: -128.259178 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -29.060 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: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -472.986584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.986584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.986584 (E_RNA) where: Base-Base interactions energy: -324.428 where: short stacking energy: -126.524 Base-Backbone interact. energy: -1.026 local terms energy: -147.532417 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -438.882478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.882478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.882478 (E_RNA) where: Base-Base interactions energy: -297.221 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.128 local terms energy: -141.532887 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -406.656026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.656026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.656026 (E_RNA) where: Base-Base interactions energy: -270.646 where: short stacking energy: -109.784 Base-Backbone interact. energy: -0.387 local terms energy: -135.623493 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -599.232450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.232450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.232450 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -192.897 Base-Backbone interact. energy: -0.228 local terms energy: -171.951007 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -583.499208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.499208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499208 (E_RNA) where: Base-Base interactions energy: -405.720 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.141 local terms energy: -177.637913 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -566.166597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.166597 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -184.502 Base-Backbone interact. energy: -0.367 local terms energy: -171.148646 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -562.573791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.573791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.573791 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -176.898 Base-Backbone interact. energy: -0.133 local terms energy: -168.681919 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -45.100 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -502.272546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.272546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.272546 (E_RNA) where: Base-Base interactions energy: -354.124 where: short stacking energy: -140.918 Base-Backbone interact. energy: -0.437 local terms energy: -147.711330 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -497.687043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.687043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.687043 (E_RNA) where: Base-Base interactions energy: -341.179 where: short stacking energy: -146.469 Base-Backbone interact. energy: -0.208 local terms energy: -156.299807 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -478.336231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.336231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.336231 (E_RNA) where: Base-Base interactions energy: -332.059 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.194 local terms energy: -146.083974 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -440.488890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.488890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.488890 (E_RNA) where: Base-Base interactions energy: -304.462 where: short stacking energy: -129.167 Base-Backbone interact. energy: -0.135 local terms energy: -135.891297 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -440.092809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.092809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.092809 (E_RNA) where: Base-Base interactions energy: -307.850 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.102 local terms energy: -132.140746 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -27.375 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: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -403.206939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.206939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.206939 (E_RNA) where: Base-Base interactions energy: -279.039 where: short stacking energy: -106.161 Base-Backbone interact. energy: -1.226 local terms energy: -122.941977 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -605.058130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.058130 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -184.460 Base-Backbone interact. energy: -0.022 local terms energy: -178.398273 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -53.158 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: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -582.544518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.544518 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -177.763 Base-Backbone interact. energy: 0.028 local terms energy: -172.505670 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -573.702890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.702890 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -179.667 Base-Backbone interact. energy: 0.604 local terms energy: -175.885999 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -580.722764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.722764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.722764 (E_RNA) where: Base-Base interactions energy: -396.785 where: short stacking energy: -167.963 Base-Backbone interact. energy: -1.432 local terms energy: -182.506109 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -498.958403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.958403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.958403 (E_RNA) where: Base-Base interactions energy: -337.076 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.749 local terms energy: -161.133214 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -490.571131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.571131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.571131 (E_RNA) where: Base-Base interactions energy: -343.709 where: short stacking energy: -144.413 Base-Backbone interact. energy: -1.294 local terms energy: -145.568458 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -37.377 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -476.285221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.285221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.285221 (E_RNA) where: Base-Base interactions energy: -334.205 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.361 local terms energy: -141.719464 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -440.828622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.828622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.828622 (E_RNA) where: Base-Base interactions energy: -309.646 where: short stacking energy: -125.302 Base-Backbone interact. energy: -1.160 local terms energy: -130.022227 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -441.891833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.891833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.891833 (E_RNA) where: Base-Base interactions energy: -306.508 where: short stacking energy: -124.880 Base-Backbone interact. energy: -0.559 local terms energy: -134.824992 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -361.166071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.166071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.166071 (E_RNA) where: Base-Base interactions energy: -246.519 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.335 local terms energy: -114.312275 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -611.709180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.709180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.709180 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -180.382 Base-Backbone interact. energy: -1.274 local terms energy: -177.184792 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -596.875611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875611 (E_RNA) where: Base-Base interactions energy: -415.759 where: short stacking energy: -181.458 Base-Backbone interact. energy: -0.955 local terms energy: -180.161190 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -573.926273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.926273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.926273 (E_RNA) where: Base-Base interactions energy: -405.882 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.659 local terms energy: -167.385135 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -559.623205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.623205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.623205 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -176.335 Base-Backbone interact. energy: -0.604 local terms energy: -172.226908 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -528.661860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.661860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.661860 (E_RNA) where: Base-Base interactions energy: -361.889 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.173 local terms energy: -166.600158 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -46.904 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: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -473.128712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.128712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.128712 (E_RNA) where: Base-Base interactions energy: -334.207 where: short stacking energy: -138.095 Base-Backbone interact. energy: -0.511 local terms energy: -138.410969 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -30.194 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: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -457.014429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.014429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.014429 (E_RNA) where: Base-Base interactions energy: -330.594 where: short stacking energy: -138.484 Base-Backbone interact. energy: -1.084 local terms energy: -125.336183 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -27.761 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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -485.454986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.454986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.454986 (E_RNA) where: Base-Base interactions energy: -355.483 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.917 local terms energy: -129.055936 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -442.078031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.078031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.078031 (E_RNA) where: Base-Base interactions energy: -307.471 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.558 local terms energy: -134.048995 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -343.874518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.874518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.874518 (E_RNA) where: Base-Base interactions energy: -224.235 where: short stacking energy: -110.462 Base-Backbone interact. energy: -0.902 local terms energy: -118.737329 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -603.032751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.032751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.032751 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -180.695 Base-Backbone interact. energy: -0.575 local terms energy: -181.240702 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -599.616961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.616961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.616961 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -182.937 Base-Backbone interact. energy: -0.558 local terms energy: -169.397913 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -587.045802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.045802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.045802 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -183.246 Base-Backbone interact. energy: -0.363 local terms energy: -173.260745 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -565.584715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.584715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.584715 (E_RNA) where: Base-Base interactions energy: -392.072 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.786 local terms energy: -172.726013 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -46.004 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -523.254149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.254149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.254149 (E_RNA) where: Base-Base interactions energy: -370.288 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.193 local terms energy: -152.772458 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -475.206203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.206203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.206203 (E_RNA) where: Base-Base interactions energy: -337.784 where: short stacking energy: -143.209 Base-Backbone interact. energy: -0.984 local terms energy: -136.438419 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -15.639 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: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -468.290028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.290028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.290028 (E_RNA) where: Base-Base interactions energy: -343.820 where: short stacking energy: -137.659 Base-Backbone interact. energy: -2.077 local terms energy: -122.393279 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -21.484 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: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -464.955942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.955942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.955942 (E_RNA) where: Base-Base interactions energy: -323.242 where: short stacking energy: -138.784 Base-Backbone interact. energy: -0.247 local terms energy: -141.467008 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -35.156 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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -451.382218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.382218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.382218 (E_RNA) where: Base-Base interactions energy: -324.565 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.198 local terms energy: -126.618841 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -32.934 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: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -369.940477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.940477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.940477 (E_RNA) where: Base-Base interactions energy: -242.684 where: short stacking energy: -102.219 Base-Backbone interact. energy: -0.249 local terms energy: -127.007360 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -602.191433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.191433 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -176.615 Base-Backbone interact. energy: -0.371 local terms energy: -173.908007 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -590.639697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.639697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.639697 (E_RNA) where: Base-Base interactions energy: -413.124 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.025 local terms energy: -177.490803 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -45.287 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: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -572.319024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.319024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.319024 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -177.263 Base-Backbone interact. energy: -0.322 local terms energy: -167.308930 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -542.817638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.817638 (E_RNA) where: Base-Base interactions energy: -380.170 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.603 local terms energy: -162.044174 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -531.926756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.926756 (E_RNA) where: Base-Base interactions energy: -364.916 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.004 local terms energy: -167.006754 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -473.519696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.519696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.519696 (E_RNA) where: Base-Base interactions energy: -320.859 where: short stacking energy: -133.287 Base-Backbone interact. energy: 0.156 local terms energy: -152.816421 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -475.748263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.748263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.748263 (E_RNA) where: Base-Base interactions energy: -331.938 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.165 local terms energy: -143.644681 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -463.537309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.537309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.537309 (E_RNA) where: Base-Base interactions energy: -343.040 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.624 local terms energy: -119.873444 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -402.743591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.743591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.743591 (E_RNA) where: Base-Base interactions energy: -267.896 where: short stacking energy: -107.772 Base-Backbone interact. energy: 0.861 local terms energy: -135.708463 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -359.671553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.671553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.671553 (E_RNA) where: Base-Base interactions energy: -243.494 where: short stacking energy: -120.154 Base-Backbone interact. energy: -1.352 local terms energy: -114.825024 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -21.107 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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -612.318517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.318517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.318517 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -183.364 Base-Backbone interact. energy: -0.945 local terms energy: -187.481381 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -582.455394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.455394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455394 (E_RNA) where: Base-Base interactions energy: -408.936 where: short stacking energy: -186.062 Base-Backbone interact. energy: -1.240 local terms energy: -172.279158 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -27.548 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: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -574.850251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.850251 (E_RNA) where: Base-Base interactions energy: -405.843 where: short stacking energy: -168.772 Base-Backbone interact. energy: -1.191 local terms energy: -167.815728 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -529.206553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.206553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.206553 (E_RNA) where: Base-Base interactions energy: -371.333 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.789 local terms energy: -157.084696 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -46.159 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: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -547.113649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.113649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.113649 (E_RNA) where: Base-Base interactions energy: -376.203 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.557 local terms energy: -170.353717 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -47.781 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: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -505.141764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.141764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.141764 (E_RNA) where: Base-Base interactions energy: -345.283 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.720 local terms energy: -159.138981 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -473.572024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.572024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.572024 (E_RNA) where: Base-Base interactions energy: -329.337 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.209 local terms energy: -144.025769 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -413.304611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.304611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.304611 (E_RNA) where: Base-Base interactions energy: -286.881 where: short stacking energy: -130.477 Base-Backbone interact. energy: -1.450 local terms energy: -124.973849 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -23.933 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -436.749784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.749784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.749784 (E_RNA) where: Base-Base interactions energy: -302.544 where: short stacking energy: -126.979 Base-Backbone interact. energy: -0.463 local terms energy: -133.742120 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -318.829441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.829441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.829441 (E_RNA) where: Base-Base interactions energy: -205.438 where: short stacking energy: -93.522 Base-Backbone interact. energy: -1.063 local terms energy: -112.327880 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -11.933 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: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -606.906632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.906632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906632 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -194.671 Base-Backbone interact. energy: -0.058 local terms energy: -179.511170 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -55.377 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: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -584.781269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.781269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.781269 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -187.722 Base-Backbone interact. energy: 2.333 local terms energy: -167.134608 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -48.863 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: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -545.975440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.975440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975440 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.009 local terms energy: -164.923528 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -565.698066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.698066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.698066 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.198 local terms energy: -160.390110 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -558.305598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.305598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.305598 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.320 local terms energy: -169.597055 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -488.644388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.644388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.644388 (E_RNA) where: Base-Base interactions energy: -343.049 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.271 local terms energy: -145.324457 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -453.885504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.885504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.885504 (E_RNA) where: Base-Base interactions energy: -303.077 where: short stacking energy: -120.763 Base-Backbone interact. energy: -0.851 local terms energy: -149.957384 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -478.338008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.338008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.338008 (E_RNA) where: Base-Base interactions energy: -337.402 where: short stacking energy: -144.768 Base-Backbone interact. energy: -0.407 local terms energy: -140.528552 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -442.807063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.807063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.807063 (E_RNA) where: Base-Base interactions energy: -325.364 where: short stacking energy: -126.481 Base-Backbone interact. energy: -0.438 local terms energy: -117.005609 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -333.426612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.426612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.426612 (E_RNA) where: Base-Base interactions energy: -214.968 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.753 local terms energy: -117.706029 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -14.492 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -598.283992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.283992 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -177.821 Base-Backbone interact. energy: 0.808 local terms energy: -177.273569 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -45.455 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -583.022686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.022686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.022686 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -189.414 Base-Backbone interact. energy: -0.150 local terms energy: -168.739006 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -539.633026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.633026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.633026 (E_RNA) where: Base-Base interactions energy: -375.051 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.072 local terms energy: -164.509739 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -562.531490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.531490 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -176.805 Base-Backbone interact. energy: -0.386 local terms energy: -175.052296 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -558.820515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.820515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820515 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -174.694 Base-Backbone interact. energy: -1.275 local terms energy: -169.021936 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -48.121 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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -488.978059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.978059 (E_RNA) where: Base-Base interactions energy: -336.354 where: short stacking energy: -144.268 Base-Backbone interact. energy: 0.367 local terms energy: -152.991651 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -36.304 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -479.487075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.487075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.487075 (E_RNA) where: Base-Base interactions energy: -345.035 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.152 local terms energy: -134.300142 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -36.255 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: 471 Temperature: 1.250000 Total energy: -448.471428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.471428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.471428 (E_RNA) where: Base-Base interactions energy: -324.834 where: short stacking energy: -125.146 Base-Backbone interact. energy: -1.511 local terms energy: -122.126694 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -26.959 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -427.964500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.964500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.964500 (E_RNA) where: Base-Base interactions energy: -303.640 where: short stacking energy: -126.839 Base-Backbone interact. energy: -0.713 local terms energy: -123.611630 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -335.887699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.887699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.887699 (E_RNA) where: Base-Base interactions energy: -203.122 where: short stacking energy: -94.442 Base-Backbone interact. energy: 0.368 local terms energy: -133.133471 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -597.426930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.426930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426930 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -185.801 Base-Backbone interact. energy: -0.104 local terms energy: -182.893695 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -605.533512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.533512 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -180.221 Base-Backbone interact. energy: 0.149 local terms energy: -182.489353 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -571.638787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.638787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.638787 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -176.632 Base-Backbone interact. energy: -0.597 local terms energy: -179.398484 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -56.433 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: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -525.377568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.377568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.377568 (E_RNA) where: Base-Base interactions energy: -370.593 where: short stacking energy: -162.844 Base-Backbone interact. energy: 1.480 local terms energy: -156.264315 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -542.813587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.813587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.813587 (E_RNA) where: Base-Base interactions energy: -383.783 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.197 local terms energy: -158.832916 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -23.735 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: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -501.172282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.172282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.172282 (E_RNA) where: Base-Base interactions energy: -352.393 where: short stacking energy: -149.441 Base-Backbone interact. energy: 1.840 local terms energy: -150.618377 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -480.062661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.062661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.062661 (E_RNA) where: Base-Base interactions energy: -341.746 where: short stacking energy: -149.905 Base-Backbone interact. energy: -0.198 local terms energy: -138.119488 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -40.502 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -459.142270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.142270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.142270 (E_RNA) where: Base-Base interactions energy: -321.789 where: short stacking energy: -127.682 Base-Backbone interact. energy: -1.110 local terms energy: -136.242834 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -27.356 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: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -427.013151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.013151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.013151 (E_RNA) where: Base-Base interactions energy: -304.451 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.408 local terms energy: -122.154426 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -24.259 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: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -340.105451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.105451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.105451 (E_RNA) where: Base-Base interactions energy: -231.783 where: short stacking energy: -101.451 Base-Backbone interact. energy: 0.929 local terms energy: -109.251778 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -592.422848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.422848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.422848 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -179.241 Base-Backbone interact. energy: -1.145 local terms energy: -174.967920 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -600.167461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.167461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167461 (E_RNA) where: Base-Base interactions energy: -434.055 where: short stacking energy: -188.458 Base-Backbone interact. energy: -1.012 local terms energy: -165.100166 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -52.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -591.672505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.672505 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -175.138 Base-Backbone interact. energy: 0.023 local terms energy: -175.976089 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -564.614212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.614212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614212 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -180.785 Base-Backbone interact. energy: -0.645 local terms energy: -168.583632 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.006 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: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -525.749240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.749240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.749240 (E_RNA) where: Base-Base interactions energy: -361.231 where: short stacking energy: -150.987 Base-Backbone interact. energy: -1.764 local terms energy: -162.754127 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -19.810 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: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -511.513426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.513426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.513426 (E_RNA) where: Base-Base interactions energy: -374.049 where: short stacking energy: -143.050 Base-Backbone interact. energy: -0.410 local terms energy: -137.053859 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -34.917 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: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -473.350680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.350680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.350680 (E_RNA) where: Base-Base interactions energy: -325.715 where: short stacking energy: -130.885 Base-Backbone interact. energy: 0.067 local terms energy: -147.703259 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -31.649 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: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -470.346767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.346767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.346767 (E_RNA) where: Base-Base interactions energy: -329.121 where: short stacking energy: -131.664 Base-Backbone interact. energy: 0.440 local terms energy: -141.666011 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -443.149120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.149120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.149120 (E_RNA) where: Base-Base interactions energy: -319.518 where: short stacking energy: -134.258 Base-Backbone interact. energy: -1.188 local terms energy: -122.442480 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -335.357232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.357232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.357232 (E_RNA) where: Base-Base interactions energy: -210.946 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.296 local terms energy: -124.114780 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -15.224 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: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -595.180618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.180618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180618 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -171.777 Base-Backbone interact. energy: -1.130 local terms energy: -182.269631 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -48.003 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: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -588.480242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.480242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.480242 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -180.393 Base-Backbone interact. energy: -0.060 local terms energy: -184.370567 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -52.509 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: 474 Temperature: 1.000000 Total energy: -574.285294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.285294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.285294 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -167.271 Base-Backbone interact. energy: -1.782 local terms energy: -178.351857 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -575.104310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.104310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104310 (E_RNA) where: Base-Base interactions energy: -404.003 where: short stacking energy: -176.528 Base-Backbone interact. energy: -1.229 local terms energy: -169.871914 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -43.494 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -521.599874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.599874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.599874 (E_RNA) where: Base-Base interactions energy: -359.221 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.430 local terms energy: -161.949002 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -497.062901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.062901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.062901 (E_RNA) where: Base-Base interactions energy: -349.112 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.295 local terms energy: -147.655781 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -488.287030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.287030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.287030 (E_RNA) where: Base-Base interactions energy: -346.452 where: short stacking energy: -145.161 Base-Backbone interact. energy: 0.577 local terms energy: -142.411962 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -455.082972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.082972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.082972 (E_RNA) where: Base-Base interactions energy: -318.648 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.268 local terms energy: -136.167406 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -22.989 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -412.571434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.571434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.571434 (E_RNA) where: Base-Base interactions energy: -299.620 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.039 local terms energy: -112.912400 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -11.898 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: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -367.865452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.865452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.865452 (E_RNA) where: Base-Base interactions energy: -238.540 where: short stacking energy: -106.651 Base-Backbone interact. energy: -1.324 local terms energy: -128.001103 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -593.824598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.824598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824598 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -187.989 Base-Backbone interact. energy: -0.468 local terms energy: -176.920362 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -590.510892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510892 (E_RNA) where: Base-Base interactions energy: -405.515 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.292 local terms energy: -184.703816 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -587.172672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.172672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.172672 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.566 local terms energy: -174.235278 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -55.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -574.632665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.632665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632665 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -185.875 Base-Backbone interact. energy: -0.026 local terms energy: -165.868455 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -45.706 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: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -507.747215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.747215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.747215 (E_RNA) where: Base-Base interactions energy: -357.936 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.171 local terms energy: -149.640065 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -491.189709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.189709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.189709 (E_RNA) where: Base-Base interactions energy: -334.817 where: short stacking energy: -153.668 Base-Backbone interact. energy: 1.342 local terms energy: -157.715354 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -46.554 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: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -486.859303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.859303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.859303 (E_RNA) where: Base-Base interactions energy: -340.841 where: short stacking energy: -130.594 Base-Backbone interact. energy: -0.175 local terms energy: -145.843246 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.360 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: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -446.597153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.597153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.597153 (E_RNA) where: Base-Base interactions energy: -306.213 where: short stacking energy: -136.762 Base-Backbone interact. energy: -1.344 local terms energy: -139.040235 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -35.073 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -373.361034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.361034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.361034 (E_RNA) where: Base-Base interactions energy: -240.771 where: short stacking energy: -95.517 Base-Backbone interact. energy: -1.027 local terms energy: -131.563752 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -360.316291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.316291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.316291 (E_RNA) where: Base-Base interactions energy: -233.024 where: short stacking energy: -114.392 Base-Backbone interact. energy: -0.441 local terms energy: -126.851434 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -614.837852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.837852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.837852 (E_RNA) where: Base-Base interactions energy: -434.451 where: short stacking energy: -188.716 Base-Backbone interact. energy: -0.257 local terms energy: -180.130173 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -26.686 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: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -585.101105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101105 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -179.734 Base-Backbone interact. energy: -0.056 local terms energy: -172.239798 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -592.256693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256693 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -187.077 Base-Backbone interact. energy: -0.111 local terms energy: -166.926155 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.013 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: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -557.842217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.842217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.842217 (E_RNA) where: Base-Base interactions energy: -392.344 where: short stacking energy: -174.623 Base-Backbone interact. energy: -0.895 local terms energy: -164.603262 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -510.564221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.564221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.564221 (E_RNA) where: Base-Base interactions energy: -346.894 where: short stacking energy: -153.658 Base-Backbone interact. energy: -1.186 local terms energy: -162.483544 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -497.492571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.492571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.492571 (E_RNA) where: Base-Base interactions energy: -338.980 where: short stacking energy: -146.510 Base-Backbone interact. energy: 0.970 local terms energy: -159.482766 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -470.812783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.812783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.812783 (E_RNA) where: Base-Base interactions energy: -344.434 where: short stacking energy: -147.345 Base-Backbone interact. energy: -1.918 local terms energy: -124.460811 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -11.284 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -445.254138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.254138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.254138 (E_RNA) where: Base-Base interactions energy: -300.835 where: short stacking energy: -128.796 Base-Backbone interact. energy: -1.205 local terms energy: -143.213950 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -32.988 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: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -366.283277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.283277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.283277 (E_RNA) where: Base-Base interactions energy: -241.304 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.815 local terms energy: -124.164068 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -17.360 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: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -379.937810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.937810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.937810 (E_RNA) where: Base-Base interactions energy: -258.504 where: short stacking energy: -108.371 Base-Backbone interact. energy: 2.232 local terms energy: -123.665407 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -611.063783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.063783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.063783 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -186.941 Base-Backbone interact. energy: -0.288 local terms energy: -176.885205 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -589.864087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.864087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864087 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -179.650 Base-Backbone interact. energy: -0.346 local terms energy: -163.770307 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -579.864681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864681 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -175.330 Base-Backbone interact. energy: 0.757 local terms energy: -180.070805 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -52.724 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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -556.616697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.616697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.616697 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.999 local terms energy: -164.419158 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -516.710137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.710137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.710137 (E_RNA) where: Base-Base interactions energy: -362.212 where: short stacking energy: -149.469 Base-Backbone interact. energy: -1.337 local terms energy: -153.161886 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -500.680753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.680753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.680753 (E_RNA) where: Base-Base interactions energy: -353.230 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.346 local terms energy: -147.105241 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -471.232494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.232494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.232494 (E_RNA) where: Base-Base interactions energy: -324.538 where: short stacking energy: -138.539 Base-Backbone interact. energy: -1.089 local terms energy: -145.606116 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -444.474284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.474284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.474284 (E_RNA) where: Base-Base interactions energy: -318.371 where: short stacking energy: -137.900 Base-Backbone interact. energy: 0.631 local terms energy: -126.734450 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -365.191325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.191325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.191325 (E_RNA) where: Base-Base interactions energy: -247.727 where: short stacking energy: -100.398 Base-Backbone interact. energy: -2.168 local terms energy: -115.296495 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -376.073561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.073561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073561 (E_RNA) where: Base-Base interactions energy: -263.434 where: short stacking energy: -122.322 Base-Backbone interact. energy: -2.068 local terms energy: -110.572275 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -603.135959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.135959 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -179.353 Base-Backbone interact. energy: -0.617 local terms energy: -181.751576 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -594.128783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.128783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128783 (E_RNA) where: Base-Base interactions energy: -407.656 where: short stacking energy: -178.267 Base-Backbone interact. energy: -0.064 local terms energy: -186.408382 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -573.691403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.691403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691403 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -177.700 Base-Backbone interact. energy: -0.480 local terms energy: -167.600623 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -21.820 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: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -576.579695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.579695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579695 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -171.838 Base-Backbone interact. energy: -1.661 local terms energy: -170.895738 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -49.078 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: 478 Temperature: 1.100000 Total energy: -517.461757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.461757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.461757 (E_RNA) where: Base-Base interactions energy: -353.330 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.121 local terms energy: -164.010504 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -470.843609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.843609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.843609 (E_RNA) where: Base-Base interactions energy: -321.017 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.158 local terms energy: -149.668681 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -479.287408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.287408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.287408 (E_RNA) where: Base-Base interactions energy: -337.539 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.826 local terms energy: -140.922269 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -449.472162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.472162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.472162 (E_RNA) where: Base-Base interactions energy: -303.695 where: short stacking energy: -128.437 Base-Backbone interact. energy: -1.401 local terms energy: -144.376182 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -406.597306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.597306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.597306 (E_RNA) where: Base-Base interactions energy: -271.947 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.207 local terms energy: -134.443315 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -362.590969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.590969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.590969 (E_RNA) where: Base-Base interactions energy: -245.506 where: short stacking energy: -100.966 Base-Backbone interact. energy: -1.661 local terms energy: -115.423802 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -593.827569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.827569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.827569 (E_RNA) where: Base-Base interactions energy: -419.946 where: short stacking energy: -177.232 Base-Backbone interact. energy: -0.784 local terms energy: -173.097504 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -44.911 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: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -600.053928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053928 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -180.868 Base-Backbone interact. energy: -1.419 local terms energy: -175.807206 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -53.848 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: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -570.314812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.314812 (E_RNA) where: Base-Base interactions energy: -400.383 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.900 local terms energy: -169.031110 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -561.463380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.463380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.463380 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.385 local terms energy: -158.680867 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -498.228696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.228696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.228696 (E_RNA) where: Base-Base interactions energy: -341.587 where: short stacking energy: -149.906 Base-Backbone interact. energy: -1.062 local terms energy: -155.578895 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -507.801106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.801106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.801106 (E_RNA) where: Base-Base interactions energy: -348.802 where: short stacking energy: -157.710 Base-Backbone interact. energy: 1.892 local terms energy: -160.891147 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -481.509277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.509277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.509277 (E_RNA) where: Base-Base interactions energy: -345.431 where: short stacking energy: -148.256 Base-Backbone interact. energy: 0.445 local terms energy: -136.523781 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -25.710 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: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -437.232094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.232094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.232094 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -121.236 Base-Backbone interact. energy: -0.696 local terms energy: -140.598079 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -25.845 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: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -410.928971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.928971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.928971 (E_RNA) where: Base-Base interactions energy: -288.132 where: short stacking energy: -127.157 Base-Backbone interact. energy: 0.088 local terms energy: -122.885000 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -27.275 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: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -347.501590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.501590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.501590 (E_RNA) where: Base-Base interactions energy: -234.746 where: short stacking energy: -98.031 Base-Backbone interact. energy: 0.104 local terms energy: -112.859359 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -603.237321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.237321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.237321 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -177.108 Base-Backbone interact. energy: -0.132 local terms energy: -177.424860 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -590.720560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720560 (E_RNA) where: Base-Base interactions energy: -414.050 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.077 local terms energy: -176.593820 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -575.350072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.350072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350072 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.337 local terms energy: -169.427402 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -567.318194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.318194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.318194 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.373 local terms energy: -168.869596 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -41.012 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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -503.640121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.640121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.640121 (E_RNA) where: Base-Base interactions energy: -348.595 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.578 local terms energy: -154.466534 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -482.468028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.468028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.468028 (E_RNA) where: Base-Base interactions energy: -344.419 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.240 local terms energy: -137.809183 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -474.720038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.720038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.720038 (E_RNA) where: Base-Base interactions energy: -323.176 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.390 local terms energy: -151.153231 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -438.807046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.807046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.807046 (E_RNA) where: Base-Base interactions energy: -306.703 where: short stacking energy: -129.648 Base-Backbone interact. energy: 2.572 local terms energy: -134.675184 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.273 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: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -395.699867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.699867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.699867 (E_RNA) where: Base-Base interactions energy: -285.997 where: short stacking energy: -118.131 Base-Backbone interact. energy: -1.313 local terms energy: -108.389750 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -340.990682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.990682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.990682 (E_RNA) where: Base-Base interactions energy: -225.084 where: short stacking energy: -98.463 Base-Backbone interact. energy: -0.237 local terms energy: -115.670205 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -606.105223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.105223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.105223 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -183.293 Base-Backbone interact. energy: -1.102 local terms energy: -180.657704 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -599.296120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.296120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.296120 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -184.602 Base-Backbone interact. energy: -0.072 local terms energy: -168.342988 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -571.266784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.266784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.266784 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -172.217 Base-Backbone interact. energy: 0.338 local terms energy: -171.828581 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -51.268 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: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -563.145688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.145688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.145688 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -169.209 Base-Backbone interact. energy: 1.678 local terms energy: -167.344541 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -494.935801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.935801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.935801 (E_RNA) where: Base-Base interactions energy: -349.822 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.492 local terms energy: -144.622311 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -43.941 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -490.164137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.164137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.164137 (E_RNA) where: Base-Base interactions energy: -337.616 where: short stacking energy: -140.663 Base-Backbone interact. energy: -1.528 local terms energy: -151.020758 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -452.903616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.903616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.903616 (E_RNA) where: Base-Base interactions energy: -316.147 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.117 local terms energy: -136.638840 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -459.082127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.082127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.082127 (E_RNA) where: Base-Base interactions energy: -333.111 where: short stacking energy: -134.656 Base-Backbone interact. energy: -0.355 local terms energy: -125.615259 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -28.008 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: 481 Temperature: 1.300000 Total energy: -394.401143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.401143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.401143 (E_RNA) where: Base-Base interactions energy: -264.598 where: short stacking energy: -117.623 Base-Backbone interact. energy: -1.229 local terms energy: -128.573537 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -330.849900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.849900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.849900 (E_RNA) where: Base-Base interactions energy: -207.098 where: short stacking energy: -99.816 Base-Backbone interact. energy: 0.483 local terms energy: -124.234695 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -613.847165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.847165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.847165 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -193.420 Base-Backbone interact. energy: -0.841 local terms energy: -174.063908 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -596.751060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.751060 (E_RNA) where: Base-Base interactions energy: -415.217 where: short stacking energy: -184.369 Base-Backbone interact. energy: -0.002 local terms energy: -181.531353 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -27.535 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: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -571.468897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.468897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.468897 (E_RNA) where: Base-Base interactions energy: -400.175 where: short stacking energy: -179.491 Base-Backbone interact. energy: -1.172 local terms energy: -170.121068 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -564.952036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.952036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.952036 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.072 local terms energy: -165.937454 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -492.150486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.150486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.150486 (E_RNA) where: Base-Base interactions energy: -335.699 where: short stacking energy: -141.380 Base-Backbone interact. energy: 1.647 local terms energy: -158.097740 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -33.513 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -476.141188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.141188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.141188 (E_RNA) where: Base-Base interactions energy: -318.238 where: short stacking energy: -142.284 Base-Backbone interact. energy: -0.647 local terms energy: -157.255707 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -483.261738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.261738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.261738 (E_RNA) where: Base-Base interactions energy: -325.308 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.095 local terms energy: -157.858845 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -41.348 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: 482 Temperature: 1.250000 Total energy: -451.857485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.857485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.857485 (E_RNA) where: Base-Base interactions energy: -300.196 where: short stacking energy: -128.244 Base-Backbone interact. energy: -0.195 local terms energy: -151.465855 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -401.939955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.939955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.939955 (E_RNA) where: Base-Base interactions energy: -286.343 where: short stacking energy: -126.627 Base-Backbone interact. energy: -0.470 local terms energy: -115.126669 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -277.898986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.898986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.898986 (E_RNA) where: Base-Base interactions energy: -173.176 where: short stacking energy: -97.993 Base-Backbone interact. energy: 1.065 local terms energy: -105.787891 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -619.675288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.675288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.675288 (E_RNA) where: Base-Base interactions energy: -445.509 where: short stacking energy: -188.895 Base-Backbone interact. energy: -0.249 local terms energy: -173.918156 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -591.216183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.216183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216183 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -182.789 Base-Backbone interact. energy: -1.044 local terms energy: -168.336659 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -580.931170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.931170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931170 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -179.927 Base-Backbone interact. energy: -0.118 local terms energy: -178.018581 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -56.948 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: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -545.078489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.078489 (E_RNA) where: Base-Base interactions energy: -375.500 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.856 local terms energy: -168.722971 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.134 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: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -497.877438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.877438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.877438 (E_RNA) where: Base-Base interactions energy: -347.992 where: short stacking energy: -146.497 Base-Backbone interact. energy: -0.877 local terms energy: -149.008898 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -468.945837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.945837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.945837 (E_RNA) where: Base-Base interactions energy: -317.928 where: short stacking energy: -131.595 Base-Backbone interact. energy: -0.087 local terms energy: -150.931123 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -487.049392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.049392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.049392 (E_RNA) where: Base-Base interactions energy: -352.959 where: short stacking energy: -146.452 Base-Backbone interact. energy: -1.448 local terms energy: -132.642762 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -39.234 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: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -476.890744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.890744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.890744 (E_RNA) where: Base-Base interactions energy: -339.585 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.778 local terms energy: -136.528060 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -395.479414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.479414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.479414 (E_RNA) where: Base-Base interactions energy: -271.137 where: short stacking energy: -122.335 Base-Backbone interact. energy: 4.037 local terms energy: -128.379086 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -285.967173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.967173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.967173 (E_RNA) where: Base-Base interactions energy: -170.580 where: short stacking energy: -93.372 Base-Backbone interact. energy: 0.523 local terms energy: -115.910614 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -609.006909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.006909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.006909 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -180.382 Base-Backbone interact. energy: -0.198 local terms energy: -185.888658 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -602.389019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.389019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389019 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -192.441 Base-Backbone interact. energy: 0.369 local terms energy: -167.538991 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -586.510366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.510366 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -176.889 Base-Backbone interact. energy: 1.573 local terms energy: -173.373360 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -545.086056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.086056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.086056 (E_RNA) where: Base-Base interactions energy: -383.413 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.509 local terms energy: -161.164694 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -485.412013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.412013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.412013 (E_RNA) where: Base-Base interactions energy: -338.105 where: short stacking energy: -146.848 Base-Backbone interact. energy: 0.533 local terms energy: -147.839788 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -36.078 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: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -475.358641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.358641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.358641 (E_RNA) where: Base-Base interactions energy: -324.158 where: short stacking energy: -130.075 Base-Backbone interact. energy: -0.212 local terms energy: -150.989109 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -480.797327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.797327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.797327 (E_RNA) where: Base-Base interactions energy: -330.855 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.931 local terms energy: -149.011695 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -34.860 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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -492.899974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.899974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.899974 (E_RNA) where: Base-Base interactions energy: -352.666 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.283 local terms energy: -139.950801 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.897 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: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -382.840142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.840142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.840142 (E_RNA) where: Base-Base interactions energy: -268.871 where: short stacking energy: -103.646 Base-Backbone interact. energy: -1.252 local terms energy: -112.716872 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -315.212639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.212639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.212639 (E_RNA) where: Base-Base interactions energy: -197.612 where: short stacking energy: -91.254 Base-Backbone interact. energy: -1.369 local terms energy: -116.232074 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -599.618462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.618462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.618462 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -185.823 Base-Backbone interact. energy: 0.041 local terms energy: -179.912445 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -49.915 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: 485 Temperature: 0.950000 Total energy: -590.391570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.391570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.391570 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -177.749 Base-Backbone interact. energy: 0.613 local terms energy: -175.319716 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -572.669750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.669750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.669750 (E_RNA) where: Base-Base interactions energy: -405.245 where: short stacking energy: -166.095 Base-Backbone interact. energy: -1.000 local terms energy: -166.424773 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -26.958 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: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -561.275995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.275995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.275995 (E_RNA) where: Base-Base interactions energy: -392.131 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.545 local terms energy: -168.600553 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -501.749813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.749813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.749813 (E_RNA) where: Base-Base interactions energy: -340.656 where: short stacking energy: -146.841 Base-Backbone interact. energy: -0.449 local terms energy: -160.644268 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -507.651719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.651719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.651719 (E_RNA) where: Base-Base interactions energy: -345.114 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.298 local terms energy: -162.240159 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -42.885 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: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -472.698489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.698489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.698489 (E_RNA) where: Base-Base interactions energy: -323.653 where: short stacking energy: -140.202 Base-Backbone interact. energy: 0.978 local terms energy: -150.023533 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -473.376414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.376414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.376414 (E_RNA) where: Base-Base interactions energy: -332.408 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.533 local terms energy: -140.435330 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -391.251957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.251957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.251957 (E_RNA) where: Base-Base interactions energy: -262.323 where: short stacking energy: -108.928 Base-Backbone interact. energy: -0.636 local terms energy: -128.292911 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -22.426 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: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -348.830069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.830069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.830069 (E_RNA) where: Base-Base interactions energy: -243.995 where: short stacking energy: -99.625 Base-Backbone interact. energy: -0.412 local terms energy: -104.423080 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -607.454916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.454916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.454916 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -181.614 Base-Backbone interact. energy: -0.684 local terms energy: -182.408285 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -58.581 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: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -593.924272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.924272 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -182.502 Base-Backbone interact. energy: -0.332 local terms energy: -176.327539 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -564.019287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.019287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.019287 (E_RNA) where: Base-Base interactions energy: -397.144 where: short stacking energy: -179.403 Base-Backbone interact. energy: 0.142 local terms energy: -167.016886 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -46.094 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: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -568.426677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.426677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.426677 (E_RNA) where: Base-Base interactions energy: -397.003 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.793 local terms energy: -170.631150 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -27.578 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: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -514.997169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.997169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.997169 (E_RNA) where: Base-Base interactions energy: -348.201 where: short stacking energy: -146.309 Base-Backbone interact. energy: -0.385 local terms energy: -166.410632 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -40.420 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: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -500.692558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.692558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.692558 (E_RNA) where: Base-Base interactions energy: -350.962 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.917 local terms energy: -148.813688 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -475.088082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.088082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.088082 (E_RNA) where: Base-Base interactions energy: -335.485 where: short stacking energy: -142.647 Base-Backbone interact. energy: -0.070 local terms energy: -139.532671 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -455.160271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.160271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.160271 (E_RNA) where: Base-Base interactions energy: -317.185 where: short stacking energy: -143.287 Base-Backbone interact. energy: -0.117 local terms energy: -137.858585 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -395.813309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.813309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.813309 (E_RNA) where: Base-Base interactions energy: -277.606 where: short stacking energy: -120.723 Base-Backbone interact. energy: -1.281 local terms energy: -116.926825 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -29.989 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: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -363.312359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.312359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.312359 (E_RNA) where: Base-Base interactions energy: -236.501 where: short stacking energy: -105.563 Base-Backbone interact. energy: -1.060 local terms energy: -125.751900 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -597.922161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.922161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.922161 (E_RNA) where: Base-Base interactions energy: -406.962 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.457 local terms energy: -190.503089 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -600.711387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.711387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.711387 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -187.781 Base-Backbone interact. energy: -0.468 local terms energy: -179.589880 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -572.442600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.442600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.442600 (E_RNA) where: Base-Base interactions energy: -403.270 where: short stacking energy: -177.565 Base-Backbone interact. energy: -0.052 local terms energy: -169.120400 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -582.152602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.152602 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -179.124 Base-Backbone interact. energy: 0.598 local terms energy: -174.810070 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -52.393 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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -499.599356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.599356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.599356 (E_RNA) where: Base-Base interactions energy: -351.336 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.066 local terms energy: -148.197486 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -40.183 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: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -489.394299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.394299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.394299 (E_RNA) where: Base-Base interactions energy: -340.263 where: short stacking energy: -126.738 Base-Backbone interact. energy: -0.062 local terms energy: -149.069759 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -25.632 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: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -479.685761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.685761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.685761 (E_RNA) where: Base-Base interactions energy: -337.201 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.681 local terms energy: -141.803984 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -463.930099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.930099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.930099 (E_RNA) where: Base-Base interactions energy: -317.314 where: short stacking energy: -139.620 Base-Backbone interact. energy: -0.432 local terms energy: -146.184436 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -374.257811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.257811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.257811 (E_RNA) where: Base-Base interactions energy: -256.368 where: short stacking energy: -99.817 Base-Backbone interact. energy: -0.424 local terms energy: -117.465506 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -15.490 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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -356.317365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.317365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.317365 (E_RNA) where: Base-Base interactions energy: -233.445 where: short stacking energy: -104.595 Base-Backbone interact. energy: 1.203 local terms energy: -124.074714 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -607.377783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.377783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.377783 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -182.342 Base-Backbone interact. energy: -0.370 local terms energy: -173.537250 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -57.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -598.057014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.057014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.057014 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -188.325 Base-Backbone interact. energy: -0.681 local terms energy: -167.968656 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.748 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: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -589.789033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789033 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -180.400 Base-Backbone interact. energy: -0.009 local terms energy: -172.667185 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -26.671 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: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -549.141535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.141535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.141535 (E_RNA) where: Base-Base interactions energy: -384.865 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.007 local terms energy: -164.269198 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -511.684590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.684590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.684590 (E_RNA) where: Base-Base interactions energy: -364.533 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.723 local terms energy: -146.429006 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -514.046527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.046527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.046527 (E_RNA) where: Base-Base interactions energy: -344.896 where: short stacking energy: -151.501 Base-Backbone interact. energy: 1.338 local terms energy: -170.489067 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -472.417384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.417384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.417384 (E_RNA) where: Base-Base interactions energy: -318.672 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.373 local terms energy: -153.372300 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -452.293739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.293739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.293739 (E_RNA) where: Base-Base interactions energy: -318.575 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.416 local terms energy: -133.303326 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -367.106214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.106214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.106214 (E_RNA) where: Base-Base interactions energy: -235.455 where: short stacking energy: -102.191 Base-Backbone interact. energy: -0.237 local terms energy: -131.414183 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -365.846070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.846070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.846070 (E_RNA) where: Base-Base interactions energy: -243.245 where: short stacking energy: -109.833 Base-Backbone interact. energy: 1.861 local terms energy: -124.461925 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -605.972867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972867 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -179.168 Base-Backbone interact. energy: 1.116 local terms energy: -178.460716 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -599.171768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.171768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171768 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -178.460 Base-Backbone interact. energy: -0.022 local terms energy: -170.654626 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -591.647167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.647167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.647167 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -178.600 Base-Backbone interact. energy: -0.009 local terms energy: -174.817887 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -545.861328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.861328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.861328 (E_RNA) where: Base-Base interactions energy: -382.031 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.034 local terms energy: -163.795895 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -499.307007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.307007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.307007 (E_RNA) where: Base-Base interactions energy: -359.651 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.250 local terms energy: -139.405245 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -492.352989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.352989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.352989 (E_RNA) where: Base-Base interactions energy: -341.695 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.413 local terms energy: -150.245037 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -495.184301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.184301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.184301 (E_RNA) where: Base-Base interactions energy: -350.409 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.346 local terms energy: -144.429186 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -44.176 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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -446.190998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.190998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.190998 (E_RNA) where: Base-Base interactions energy: -305.058 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.557 local terms energy: -140.575874 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -30.459 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: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -399.920589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.920589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.920589 (E_RNA) where: Base-Base interactions energy: -273.957 where: short stacking energy: -116.497 Base-Backbone interact. energy: -0.085 local terms energy: -125.878082 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -362.782339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.782339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.782339 (E_RNA) where: Base-Base interactions energy: -237.695 where: short stacking energy: -107.033 Base-Backbone interact. energy: 3.464 local terms energy: -128.551355 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -15.776 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: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -605.153339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.153339 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -179.972 Base-Backbone interact. energy: -0.451 local terms energy: -168.700977 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -601.560605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.560605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.560605 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -181.710 Base-Backbone interact. energy: -0.635 local terms energy: -172.366734 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -54.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -576.395009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.395009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395009 (E_RNA) where: Base-Base interactions energy: -394.487 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.203 local terms energy: -181.704546 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -588.503278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.503278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.503278 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.075 local terms energy: -183.132414 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -52.239 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: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -484.994412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.994412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.994412 (E_RNA) where: Base-Base interactions energy: -340.078 where: short stacking energy: -141.118 Base-Backbone interact. energy: -1.148 local terms energy: -143.768522 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -495.456305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.456305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456305 (E_RNA) where: Base-Base interactions energy: -346.699 where: short stacking energy: -145.294 Base-Backbone interact. energy: -0.014 local terms energy: -148.744231 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -476.380116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.380116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.380116 (E_RNA) where: Base-Base interactions energy: -327.538 where: short stacking energy: -139.048 Base-Backbone interact. energy: -0.881 local terms energy: -147.960743 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -35.283 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: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -443.438207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.438207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.438207 (E_RNA) where: Base-Base interactions energy: -306.559 where: short stacking energy: -130.652 Base-Backbone interact. energy: -0.389 local terms energy: -136.490715 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -367.109520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.109520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.109520 (E_RNA) where: Base-Base interactions energy: -238.000 where: short stacking energy: -94.528 Base-Backbone interact. energy: -0.469 local terms energy: -128.640696 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -392.246144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.246144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.246144 (E_RNA) where: Base-Base interactions energy: -258.794 where: short stacking energy: -119.641 Base-Backbone interact. energy: -0.501 local terms energy: -132.951430 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -594.832320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.832320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832320 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -162.717 Base-Backbone interact. energy: -1.051 local terms energy: -178.553387 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -596.389867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.389867 (E_RNA) where: Base-Base interactions energy: -414.493 where: short stacking energy: -176.722 Base-Backbone interact. energy: -0.234 local terms energy: -181.663204 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -56.515 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -571.735586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735586 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -181.858 Base-Backbone interact. energy: -1.140 local terms energy: -175.151194 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -587.929483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929483 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -179.874 Base-Backbone interact. energy: -0.732 local terms energy: -164.249719 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -22.414 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: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -497.764028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.764028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.764028 (E_RNA) where: Base-Base interactions energy: -355.980 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.587 local terms energy: -141.196244 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -490.337521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.337521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.337521 (E_RNA) where: Base-Base interactions energy: -326.563 where: short stacking energy: -149.660 Base-Backbone interact. energy: 1.784 local terms energy: -165.558114 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -37.631 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: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -481.458693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.458693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.458693 (E_RNA) where: Base-Base interactions energy: -327.920 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.654 local terms energy: -152.884849 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -34.889 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: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -445.907441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.907441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.907441 (E_RNA) where: Base-Base interactions energy: -303.800 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.923 local terms energy: -141.184727 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -370.501013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.501013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.501013 (E_RNA) where: Base-Base interactions energy: -239.559 where: short stacking energy: -102.877 Base-Backbone interact. energy: 0.359 local terms energy: -131.301417 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -384.108923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.108923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.108923 (E_RNA) where: Base-Base interactions energy: -250.389 where: short stacking energy: -119.782 Base-Backbone interact. energy: 1.340 local terms energy: -135.059832 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -26.951 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: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -612.309403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.309403 (E_RNA) where: Base-Base interactions energy: -428.216 where: short stacking energy: -182.986 Base-Backbone interact. energy: -0.082 local terms energy: -184.011112 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -588.534043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.534043 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.536 local terms energy: -178.815327 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -583.430792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.430792 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -179.431 Base-Backbone interact. energy: -0.133 local terms energy: -171.807552 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -26.650 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: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -568.680314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680314 (E_RNA) where: Base-Base interactions energy: -394.392 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.110 local terms energy: -174.178207 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -508.772236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.772236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.772236 (E_RNA) where: Base-Base interactions energy: -352.965 where: short stacking energy: -147.648 Base-Backbone interact. energy: 1.842 local terms energy: -157.649235 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -41.150 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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -477.229811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.229811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.229811 (E_RNA) where: Base-Base interactions energy: -330.807 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.860 local terms energy: -145.563338 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -501.915161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.915161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.915161 (E_RNA) where: Base-Base interactions energy: -355.631 where: short stacking energy: -155.539 Base-Backbone interact. energy: 0.291 local terms energy: -146.575319 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -27.125 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: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -437.639312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.639312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.639312 (E_RNA) where: Base-Base interactions energy: -289.426 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.178 local terms energy: -148.034940 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -18.059 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: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -405.014872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.014872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.014872 (E_RNA) where: Base-Base interactions energy: -286.770 where: short stacking energy: -122.081 Base-Backbone interact. energy: 2.034 local terms energy: -120.279183 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -29.004 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: 492 Temperature: 1.350000 Total energy: -366.678865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.678865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.678865 (E_RNA) where: Base-Base interactions energy: -246.760 where: short stacking energy: -110.806 Base-Backbone interact. energy: -0.838 local terms energy: -119.081133 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -606.332691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.332691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.332691 (E_RNA) where: Base-Base interactions energy: -423.107 where: short stacking energy: -177.415 Base-Backbone interact. energy: -0.372 local terms energy: -182.853883 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -595.464307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.464307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464307 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -173.040 Base-Backbone interact. energy: 0.135 local terms energy: -180.877082 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -587.184465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.184465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.184465 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -179.948 Base-Backbone interact. energy: -0.164 local terms energy: -166.046536 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -552.919663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.919663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919663 (E_RNA) where: Base-Base interactions energy: -380.907 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.041 local terms energy: -171.970943 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -45.048 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: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -519.974788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.974788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.974788 (E_RNA) where: Base-Base interactions energy: -357.689 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.656 local terms energy: -161.628903 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -489.099584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.099584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.099584 (E_RNA) where: Base-Base interactions energy: -342.366 where: short stacking energy: -148.594 Base-Backbone interact. energy: 2.911 local terms energy: -149.645002 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -470.014654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.014654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.014654 (E_RNA) where: Base-Base interactions energy: -328.027 where: short stacking energy: -136.801 Base-Backbone interact. energy: -1.137 local terms energy: -140.850619 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -475.278737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.278737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.278737 (E_RNA) where: Base-Base interactions energy: -330.264 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.625 local terms energy: -144.389324 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -36.649 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: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -391.228843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.228843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.228843 (E_RNA) where: Base-Base interactions energy: -275.589 where: short stacking energy: -112.943 Base-Backbone interact. energy: 0.822 local terms energy: -116.461238 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -20.745 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: 493 Temperature: 1.350000 Total energy: -366.503632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.503632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.503632 (E_RNA) where: Base-Base interactions energy: -256.927 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.458 local terms energy: -109.118981 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -23.232 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: 494 Temperature: 0.900000 Total energy: -606.567436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567436 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -177.423 Base-Backbone interact. energy: -0.087 local terms energy: -184.853637 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -600.510128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.510128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.510128 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -185.953 Base-Backbone interact. energy: -0.120 local terms energy: -185.370287 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -596.350550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.350550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.350550 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -177.536 Base-Backbone interact. energy: -0.259 local terms energy: -171.285666 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -567.269341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.269341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.269341 (E_RNA) where: Base-Base interactions energy: -393.060 where: short stacking energy: -179.063 Base-Backbone interact. energy: -0.304 local terms energy: -173.905438 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -46.389 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: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -521.115832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.115832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.115832 (E_RNA) where: Base-Base interactions energy: -361.023 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.191 local terms energy: -159.901738 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -506.507831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.507831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.507831 (E_RNA) where: Base-Base interactions energy: -362.928 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.331 local terms energy: -143.248812 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -469.604600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.604600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.604600 (E_RNA) where: Base-Base interactions energy: -326.368 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.796 local terms energy: -142.440589 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -46.879 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: 494 Temperature: 1.250000 Total energy: -446.221621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.221621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.221621 (E_RNA) where: Base-Base interactions energy: -307.246 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.521 local terms energy: -138.453890 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -35.555 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: 494 Temperature: 1.300000 Total energy: -382.271326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.271326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.271326 (E_RNA) where: Base-Base interactions energy: -255.324 where: short stacking energy: -114.167 Base-Backbone interact. energy: -0.555 local terms energy: -126.392632 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -21.573 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: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -346.754625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.754625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.754625 (E_RNA) where: Base-Base interactions energy: -222.726 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.446 local terms energy: -123.582155 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -19.355 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: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -608.182656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.182656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.182656 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -178.376 Base-Backbone interact. energy: -0.640 local terms energy: -188.914717 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -592.841408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.841408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841408 (E_RNA) where: Base-Base interactions energy: -416.319 where: short stacking energy: -186.394 Base-Backbone interact. energy: -0.176 local terms energy: -176.346410 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -574.803710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.803710 (E_RNA) where: Base-Base interactions energy: -402.799 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.251 local terms energy: -171.753155 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -576.923803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.923803 (E_RNA) where: Base-Base interactions energy: -397.904 where: short stacking energy: -176.896 Base-Backbone interact. energy: -0.066 local terms energy: -178.953535 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -493.345674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.345674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.345674 (E_RNA) where: Base-Base interactions energy: -345.165 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.467 local terms energy: -147.713090 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -507.341997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.341997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.341997 (E_RNA) where: Base-Base interactions energy: -350.512 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.642 local terms energy: -156.187960 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -24.639 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -454.988231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.988231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.988231 (E_RNA) where: Base-Base interactions energy: -323.881 where: short stacking energy: -143.571 Base-Backbone interact. energy: 0.231 local terms energy: -131.337652 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -449.400306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.400306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.400306 (E_RNA) where: Base-Base interactions energy: -317.247 where: short stacking energy: -123.664 Base-Backbone interact. energy: -0.430 local terms energy: -131.722968 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -32.167 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: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -376.565616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.565616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.565616 (E_RNA) where: Base-Base interactions energy: -246.189 where: short stacking energy: -110.755 Base-Backbone interact. energy: -0.067 local terms energy: -130.309235 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -21.894 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: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -346.311418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.311418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.311418 (E_RNA) where: Base-Base interactions energy: -231.129 where: short stacking energy: -106.804 Base-Backbone interact. energy: -0.366 local terms energy: -114.815865 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -611.201408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.201408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.201408 (E_RNA) where: Base-Base interactions energy: -426.722 where: short stacking energy: -180.014 Base-Backbone interact. energy: -1.078 local terms energy: -183.402009 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -55.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -596.007040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.007040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.007040 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -174.990 Base-Backbone interact. energy: -1.434 local terms energy: -182.647813 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -49.278 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: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -567.446389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.446389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.446389 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -177.392 Base-Backbone interact. energy: -0.125 local terms energy: -170.236612 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -21.167 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: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -565.153549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.153549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.153549 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.711 local terms energy: -159.775912 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -47.445 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -514.150132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.150132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.150132 (E_RNA) where: Base-Base interactions energy: -361.874 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.563 local terms energy: -151.713135 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -478.681704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.681704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.681704 (E_RNA) where: Base-Base interactions energy: -325.649 where: short stacking energy: -132.780 Base-Backbone interact. energy: -1.106 local terms energy: -151.927007 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -457.382187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.382187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.382187 (E_RNA) where: Base-Base interactions energy: -317.401 where: short stacking energy: -125.543 Base-Backbone interact. energy: -0.652 local terms energy: -139.329324 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -419.224712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.224712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.224712 (E_RNA) where: Base-Base interactions energy: -283.771 where: short stacking energy: -123.198 Base-Backbone interact. energy: 1.670 local terms energy: -137.123873 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -357.416468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.416468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.416468 (E_RNA) where: Base-Base interactions energy: -247.007 where: short stacking energy: -112.095 Base-Backbone interact. energy: -1.852 local terms energy: -108.557418 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -15.789 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: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -371.017949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.017949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.017949 (E_RNA) where: Base-Base interactions energy: -263.769 where: short stacking energy: -113.719 Base-Backbone interact. energy: -0.403 local terms energy: -106.845946 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -599.549919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.549919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.549919 (E_RNA) where: Base-Base interactions energy: -418.926 where: short stacking energy: -176.615 Base-Backbone interact. energy: -0.786 local terms energy: -179.838348 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -25.470 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: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -591.546090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.546090 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -173.489 Base-Backbone interact. energy: -0.178 local terms energy: -169.067865 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -566.493567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.493567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493567 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -179.631 Base-Backbone interact. energy: -1.437 local terms energy: -166.277487 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -572.682407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.682407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682407 (E_RNA) where: Base-Base interactions energy: -410.475 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.147 local terms energy: -162.060152 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -518.926660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.926660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.926660 (E_RNA) where: Base-Base interactions energy: -358.257 where: short stacking energy: -155.977 Base-Backbone interact. energy: -1.046 local terms energy: -159.623301 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -483.143711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.143711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.143711 (E_RNA) where: Base-Base interactions energy: -334.324 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.064 local terms energy: -148.755705 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -464.531859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.531859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.531859 (E_RNA) where: Base-Base interactions energy: -323.627 where: short stacking energy: -135.678 Base-Backbone interact. energy: -0.303 local terms energy: -140.602499 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -416.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.622050 (E_RNA) where: Base-Base interactions energy: -281.749 where: short stacking energy: -122.540 Base-Backbone interact. energy: -0.312 local terms energy: -134.560441 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -369.092900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.092900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.092900 (E_RNA) where: Base-Base interactions energy: -252.576 where: short stacking energy: -108.905 Base-Backbone interact. energy: -1.032 local terms energy: -115.485158 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -373.149338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.149338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.149338 (E_RNA) where: Base-Base interactions energy: -256.525 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.506 local terms energy: -116.119235 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -609.204867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.204867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.204867 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -184.796 Base-Backbone interact. energy: -0.396 local terms energy: -177.541931 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -51.989 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: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -578.309066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.309066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.309066 (E_RNA) where: Base-Base interactions energy: -399.633 where: short stacking energy: -176.400 Base-Backbone interact. energy: -1.262 local terms energy: -177.414180 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -580.895110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.895110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.895110 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.873 local terms energy: -165.819422 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -562.936973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936973 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -172.937 Base-Backbone interact. energy: 0.976 local terms energy: -162.517709 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -526.791616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.791616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.791616 (E_RNA) where: Base-Base interactions energy: -354.385 where: short stacking energy: -156.773 Base-Backbone interact. energy: 0.089 local terms energy: -172.495573 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -44.483 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: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -492.604537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.604537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.604537 (E_RNA) where: Base-Base interactions energy: -345.028 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.658 local terms energy: -146.918696 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -34.827 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: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -455.550771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.550771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.550771 (E_RNA) where: Base-Base interactions energy: -315.356 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.335 local terms energy: -139.859553 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -397.749679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.749679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.749679 (E_RNA) where: Base-Base interactions energy: -269.707 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.900 local terms energy: -127.142600 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -363.795842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.795842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.795842 (E_RNA) where: Base-Base interactions energy: -237.885 where: short stacking energy: -99.899 Base-Backbone interact. energy: 2.393 local terms energy: -128.303375 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -19.423 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: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -358.777748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.777748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.777748 (E_RNA) where: Base-Base interactions energy: -261.798 where: short stacking energy: -117.065 Base-Backbone interact. energy: -0.198 local terms energy: -96.782490 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -595.148738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.148738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.148738 (E_RNA) where: Base-Base interactions energy: -424.700 where: short stacking energy: -176.972 Base-Backbone interact. energy: -0.304 local terms energy: -170.144313 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -588.224282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.224282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224282 (E_RNA) where: Base-Base interactions energy: -418.812 where: short stacking energy: -174.747 Base-Backbone interact. energy: -1.096 local terms energy: -168.316276 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -593.091477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.091477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.091477 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -183.590 Base-Backbone interact. energy: -0.154 local terms energy: -172.995041 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -56.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -538.964665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.964665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.964665 (E_RNA) where: Base-Base interactions energy: -370.572 where: short stacking energy: -167.920 Base-Backbone interact. energy: 0.144 local terms energy: -168.537378 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -42.259 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: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -553.994601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.994601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994601 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -176.194 Base-Backbone interact. energy: -0.318 local terms energy: -155.904420 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -497.377251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.377251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.377251 (E_RNA) where: Base-Base interactions energy: -335.974 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.237 local terms energy: -161.166305 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -16.697 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: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -476.291793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.291793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.291793 (E_RNA) where: Base-Base interactions energy: -330.128 where: short stacking energy: -145.264 Base-Backbone interact. energy: -0.126 local terms energy: -146.037833 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -27.996 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: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -423.477903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.477903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.477903 (E_RNA) where: Base-Base interactions energy: -280.971 where: short stacking energy: -136.678 Base-Backbone interact. energy: -0.548 local terms energy: -141.958959 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -35.550 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: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -369.279834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.279834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.279834 (E_RNA) where: Base-Base interactions energy: -249.893 where: short stacking energy: -104.219 Base-Backbone interact. energy: -0.177 local terms energy: -119.209756 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -17.476 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: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -349.290438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.290438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.290438 (E_RNA) where: Base-Base interactions energy: -230.594 where: short stacking energy: -96.351 Base-Backbone interact. energy: -1.076 local terms energy: -117.620336 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -595.576970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.576970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.576970 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -172.405 Base-Backbone interact. energy: -1.086 local terms energy: -180.085592 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -584.659226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.659226 (E_RNA) where: Base-Base interactions energy: -423.459 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.155 local terms energy: -161.044968 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -590.724627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.724627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.724627 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -177.473 Base-Backbone interact. energy: -0.379 local terms energy: -166.741609 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -21.366 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: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -532.546444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.546444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.546444 (E_RNA) where: Base-Base interactions energy: -362.781 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.424 local terms energy: -169.342006 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -549.898983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.898983 (E_RNA) where: Base-Base interactions energy: -389.542 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.199 local terms energy: -160.157917 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -23.137 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: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -488.057735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.057735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.057735 (E_RNA) where: Base-Base interactions energy: -345.399 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.617 local terms energy: -142.041501 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -38.910 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: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -455.875818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.875818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.875818 (E_RNA) where: Base-Base interactions energy: -309.056 where: short stacking energy: -140.021 Base-Backbone interact. energy: 0.644 local terms energy: -147.464259 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -411.422276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.422276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.422276 (E_RNA) where: Base-Base interactions energy: -280.402 where: short stacking energy: -133.003 Base-Backbone interact. energy: -0.422 local terms energy: -130.597910 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -360.140550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.140550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.140550 (E_RNA) where: Base-Base interactions energy: -249.855 where: short stacking energy: -97.777 Base-Backbone interact. energy: 1.415 local terms energy: -111.700319 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -359.893876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.893876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.893876 (E_RNA) where: Base-Base interactions energy: -237.791 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.247 local terms energy: -121.855499 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -17.085 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: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -601.096073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.096073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.096073 (E_RNA) where: Base-Base interactions energy: -413.496 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.413 local terms energy: -187.186748 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -28.716 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: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -596.782542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.782542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782542 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -187.496 Base-Backbone interact. energy: -0.486 local terms energy: -172.173389 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -587.021762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.021762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.021762 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.859 local terms energy: -169.000663 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -554.326225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.326225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326225 (E_RNA) where: Base-Base interactions energy: -381.351 where: short stacking energy: -157.570 Base-Backbone interact. energy: -1.733 local terms energy: -171.242930 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -513.937844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.937844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.937844 (E_RNA) where: Base-Base interactions energy: -343.645 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.838 local terms energy: -169.454851 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -45.114 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: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -475.810775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.810775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.810775 (E_RNA) where: Base-Base interactions energy: -339.361 where: short stacking energy: -143.980 Base-Backbone interact. energy: -0.070 local terms energy: -136.379822 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -478.401080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.401080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.401080 (E_RNA) where: Base-Base interactions energy: -330.660 where: short stacking energy: -136.421 Base-Backbone interact. energy: -0.717 local terms energy: -147.024488 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -387.896573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.896573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.896573 (E_RNA) where: Base-Base interactions energy: -261.789 where: short stacking energy: -131.372 Base-Backbone interact. energy: 1.161 local terms energy: -127.268674 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -24.320 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: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -386.155457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.155457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.155457 (E_RNA) where: Base-Base interactions energy: -263.794 where: short stacking energy: -112.416 Base-Backbone interact. energy: -0.142 local terms energy: -122.219406 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -372.482106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.482106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.482106 (E_RNA) where: Base-Base interactions energy: -244.992 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.576 local terms energy: -126.914650 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -26.170 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 21346996 moves confirmed later: 22957053 all moves confirmed: 44304049 percent of confirmed moves: 5.538006 current total energy: -561.216224 recalc. total energy: -561.216224 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22388881 moves confirmed later: 24241216 all moves confirmed: 46630097 percent of confirmed moves: 5.828762 current total energy: -539.790416 recalc. total energy: -539.790416 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 23103292 moves confirmed later: 25629412 all moves confirmed: 48732704 percent of confirmed moves: 6.091588 current total energy: -515.562994 recalc. total energy: -515.562994 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 22650673 moves confirmed later: 24578242 all moves confirmed: 47228915 percent of confirmed moves: 5.903614 current total energy: -523.113820 recalc. total energy: -523.113820 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 29486006 moves confirmed later: 34007586 all moves confirmed: 63493592 percent of confirmed moves: 7.936699 current total energy: -488.210970 recalc. total energy: -488.210970 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 40081268 moves confirmed later: 48215540 all moves confirmed: 88296808 percent of confirmed moves: 11.037101 current total energy: -426.181919 recalc. total energy: -426.181919 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 35787951 moves confirmed later: 42163041 all moves confirmed: 77950992 percent of confirmed moves: 9.743874 current total energy: -302.634994 recalc. total energy: -302.634994 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 27027285 moves confirmed later: 30863897 all moves confirmed: 57891182 percent of confirmed moves: 7.236398 current total energy: -403.605057 recalc. total energy: -403.605057 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 29699294 moves confirmed later: 34439875 all moves confirmed: 64139169 percent of confirmed moves: 8.017396 current total energy: -299.795394 recalc. total energy: -299.795394 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 39454296 moves confirmed later: 47180727 all moves confirmed: 86635023 percent of confirmed moves: 10.829378 current total energy: -243.920115 recalc. total energy: -243.920115 out arg RESULTS//1/B-0061bd52_01 Time of doing 8000000 iterations: 6567.925 seconds